hydrogen fluoride

Formula: FH
Molecular weight: 20.00634
IUPAC Standard InChI: InChI=1S/FH/h1H
IUPAC Standard InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N
CAS Registry Number: 7664-39-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- [2H]hydrogen fluoride
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Information on this page:
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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-65.32 ± 0.17	kcal/mol	Review	Cox, Wagman, et al., 1984	CODATA Review value
Δ_fH°_gas	-65.141	kcal/mol	Review	Chase, 1998	Data last reviewed in June, 1977
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	41.5342 ± 0.0007	cal/mol*K	Review	Cox, Wagman, et al., 1984	CODATA Review value
S°_{gas,1 bar}	41.534	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1977

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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View table.

Temperature (K)	298. to 1000.	1000. to 6000.
A	7.198120	5.872450
B	-0.775959	1.647560
C	0.685496	-0.297293
D	0.109444	0.019738
E	-0.005942	-0.055942
F	-67.27801	-66.86551
G	50.41171	48.48291
H	-65.14011	-65.14011
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1977	Data last reviewed in June, 1977

Phase change data

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Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_boil	292.7	K	N/A	Streng, 1971	Uncertainty assigned by TRC = 0.25 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_fus	190.	K	N/A	Streng, 1971	Uncertainty assigned by TRC = 0.2 K; TRC

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Reference	Comment
6.02	265.	Campbell and Campbell, 1934	Based on data from 240. to 290. K.; AC
6.02	255.	Simons, 1924	Based on data from 190. to 320. K.; AC

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)

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Temperature (K)	A	B	C	Reference	Comment
273.17 to 303.09	4.9091	1556.559	24.199	Sheft, Perkins, et al., 1973	Coefficents calculated by NIST from author's data.
198.5 to 292.9	4.15558	1142.985	-17.993	Stull, 1947	Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

+ = hydrogen fluoride

By formula: F^- + H⁺ = HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	372. ± 1.	kcal/mol	AVG	N/A	Average of 6 out of 7 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	365.67 ± 0.18	kcal/mol	H-TS	Blondel, Delsart, et al., 2001	gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol; B
Δ_rG°	365.53	kcal/mol	H-TS	Martin and Hepburn, 2000	gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003; B
Δ_rG°	365.67 ± 0.18	kcal/mol	H-TS	Blondel, Cacciani, et al., 1989	gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction.; B
Δ_rG°	365.5 ± 2.0	kcal/mol	IMRE	Bierbaum, Schmidt, et al., 1981	gas phase; B
Δ_rG°	359.40	kcal/mol	N/A	Check, Faust, et al., 2001	gas phase; FeCl3-; ; ΔS(EA)=5.0; B

+ hydrogen fluoride = ( • )

By formula: F^- + HF = (F^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.8 ± 1.6	kcal/mol	CIDC	Wenthold and Squires, 1995	gas phase; B
Δ_rH°	38.6 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1983	gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Δ_rH°	>34.6 ± 4.6	kcal/mol	Ther	Heni and Illenberger, 1985	gas phase; From CHF=CHF. Outdataed HC2. thermo used. Current value ( Berkowitz, Ellison, et al., 1994) implies Haff>57.; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.9	cal/mol*K	N/A	Larson and McMahon, 1983	gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32.0 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1983	gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
32.0	289.	ICR	Larson and McMahon, 1983	gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

+ hydrogen fluoride = ( • )

By formula: Cl^- + HF = (Cl^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)SO2, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	15.1 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M

+ hydrogen fluoride = ( • )

By formula: Br^- + HF = (Br^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.0 ± 2.0	kcal/mol	Est	Larson and McMahon, 1984, 3	gas phase; Extrapolated from other bihalide data; B
Δ_rH°	17.0	kcal/mol	HPMS	Caldwell, Masucci, et al., 1989	gas phase; M

+ hydrogen fluoride = ( • )

By formula: I^- + HF = (I^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.0 ± 2.0	kcal/mol	Est	Larson and McMahon, 1984, 3	gas phase; Extrapolated from other bihalide data; B
Δ_rH°	15.	kcal/mol	PHPMS	Caldwell, Masucci, et al., 1989	gas phase; M

+ 2 = + 4 hydrogen fluoride

By formula: CF₄ + 2H₂O = CO₂ + 4HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-41.5 ± 1.0	kcal/mol	Cm	Good, Scott, et al., 1956	gas phase; HF has 10 moles H2O, see Scott, Good, et al., 1955; ALS
Δ_rH°	-41.5 ± 1.0	kcal/mol	Cm	Scott, Good, et al., 1955	gas phase; Heat of hydrolysis; ALS

+ = + hydrogen fluoride

By formula: H₂ + C₃H₇F = C₃H₈ + HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-20.20 ± 0.30	kcal/mol	Chyd	Lacher, Kianpour, et al., 1956	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -21.11 ± 0.69 kcal/mol; %hf298_gas[kcal/mol]=-66.97±0.71; Kolesov and Kozina, 1986; ALS

+ = + hydrogen fluoride

By formula: H₂ + C₃H₇F = C₃H₈ + HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-22.00 ± 0.50	kcal/mol	Chyd	Lacher, Kianpour, et al., 1956	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -22.9 ± 1.6 kcal/mol; %hf298_gas[kcal/mol]=-66.71±0.62; Kolesov and Kozina, 1986; ALS

+ 6 + = 10 + 2 hydrogen fluoride + 3 + 6

By formula: C₄H₄F₂N₆O₁₀ + 6O₂ + C₆H₁₀O₄ = 10CO₂ + 2HF + 3N₂ + 6H₂O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1189.33 ± 0.56	kcal/mol	Ccr	Baroody and Carpenter, 1973	solid phase; Corrected for CODATA value of Δ_fH; HF.100H2O; ALS

C₄F₉O^- + hydrogen fluoride = (C₄F₉O^- • )

By formula: C₄F₉O^- + HF = (C₄F₉O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

C₃HF₆O^- + hydrogen fluoride = (C₃HF₆O^- • )

By formula: C₃HF₆O^- + HF = (C₃HF₆O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

C₄H₃F₆O^- + hydrogen fluoride = (C₄H₃F₆O^- • )

By formula: C₄H₃F₆O^- + HF = (C₄H₃F₆O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	26.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

+ = + 2 hydrogen fluoride

By formula: CF₂O + H₂O = CO₂ + 2HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.73 ± 0.25	kcal/mol	Ccr	Wartenberg, 1949	gas phase; solvent: Gas phase;; Corrected for CODATA value of Δ_fH; ALS

+ hydrogen fluoride = +

By formula: C₂HClF₄ + HF = C₂HF₅ + HCl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.5 ± 1.5	kcal/mol	Kin	Coulson, 1993	gas phase; solvent: On solid catalyst; ALS

+ = + hydrogen fluoride

By formula: C₂HClF₄ + HCl = C₂HCl₂F₃ + HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.4 ± 1.4	kcal/mol	Kin	Coulson, 1993	gas phase; solvent: On solid catalyst; ALS

(H₂F⁺ • hydrogen fluoride ) + = (H₂F⁺ • 2)

By formula: (H₂F⁺ • HF) + HF = (H₂F⁺ • 2HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.8 ± 4.2	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; M

+ 2 = 2 + 4 hydrogen fluoride

By formula: C₂F₄ + 2H₂ = 2C + 4HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-147.8 ± 1.1	kcal/mol	Chyd	Neugebauer and Margrave, 1956	gas phase; ALS

+ hydrogen fluoride = ( • )

By formula: HF⁺ + HF = (HF⁺ • HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; Δ_rH>; M

+ 4 hydrogen fluoride = + 4

By formula: CF₄ + 4HF = CH₄ + 4F₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-459.3 ± 3.0	kcal/mol	Cm	Jessup, McCoskey, et al., 1955	gas phase; ALS

H₂F⁺ + hydrogen fluoride = (H₂F⁺ • )

By formula: H₂F⁺ + HF = (H₂F⁺ • HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.1 ± 2.5	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; M

+ hydrogen fluoride =

By formula: C₂H₃F + HF = C₂H₄F₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.	kcal/mol	Eqk	Moore, 1971	gas phase; ALS

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
9.6/K_A	7400.	T	N/A	For strong acids, the solubility is often expressed as k_H = ([H⁺] * [A^-]) / p(HA). To obtain the physical solubility of HA, the value has to be divided by the acidity constant K_A. missing citation corrects erroneous data from missing citation.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, Constants of diatomic molecules, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	16.03 ± 0.04	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	116.	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	109.2	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
16.06	PE	Bieri, Schmelzer, et al., 1980	LLK
15.98 ± 0.04	PI	Tiedemann, Anderson, et al., 1979	LLK
16.05	EI	Foner and Hudson, 1978	LLK
15.98 ± 0.04	PI	Ng, Trevor, et al., 1977	LLK
16. ± 1.	EI	Farber and Srivastava, 1977	LLK
16.039	TE	Guyon, Spohr, et al., 1976	LLK
16.05 ± 0.04	AUG	Shaw and Thomas, 1975	LLK
16.1	PE	Debies and Rabalais, 1975	LLK
16.044 ± 0.003	PE	Walker, Dehmer, et al., 1973	LLK
16.03 ± 0.01	PE	Berkowitz, 1971	LLK
16.007 ± 0.010	PI	Berkowitz, Chupka, et al., 1971	LLK
16.05 ± 0.01	PE	Brundle, 1970	RDSH
15.92 ± 0.01	PI	Dibeler, Walker, et al., 1969	RDSH
16.05 ± 0.01	PE	Lempka, Passmore, et al., 1968	RDSH
16.06 ± 0.01	PE	Frost, McDowell, et al., 1967	RDSH
16.12 ± 0.04	PE	Banna and Shirley, 1975	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
H⁺	19.42 ± 0.01	F	PI	Berkowitz, Ellison, et al., 1994	LL
H⁺	19.444	F	PI	Berkowitz and Wahl, 1973	LLK
H⁺	16.061 ± 0.005	F^-	PI	Berkowitz, Chupka, et al., 1971	LLK
H⁺	19.45 ± 0.01	F	PI	Berkowitz, Chupka, et al., 1971, 2	LLK
H⁺	>19.44 ± 0.02	F	PE	Brundle, 1970	RDSH

De-protonation reactions

+ = hydrogen fluoride

By formula: F^- + H⁺ = HF

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	372. ± 1.	kcal/mol	AVG	N/A	Average of 6 out of 7 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	365.67 ± 0.18	kcal/mol	H-TS	Blondel, Delsart, et al., 2001	gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol; B
Δ_rG°	365.53	kcal/mol	H-TS	Martin and Hepburn, 2000	gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003; B
Δ_rG°	365.67 ± 0.18	kcal/mol	H-TS	Blondel, Cacciani, et al., 1989	gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction.; B
Δ_rG°	365.5 ± 2.0	kcal/mol	IMRE	Bierbaum, Schmidt, et al., 1981	gas phase; B
Δ_rG°	359.40	kcal/mol	N/A	Check, Faust, et al., 2001	gas phase; FeCl3-; ; ΔS(EA)=5.0; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ hydrogen fluoride = ( • )

By formula: Br^- + HF = (Br^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.0 ± 2.0	kcal/mol	Est	Larson and McMahon, 1984, 3	gas phase; Extrapolated from other bihalide data; B
Δ_rH°	17.0	kcal/mol	HPMS	Caldwell, Masucci, et al., 1989	gas phase; M

C₃HF₆O^- + hydrogen fluoride = (C₃HF₆O^- • )

By formula: C₃HF₆O^- + HF = (C₃HF₆O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

C₄F₉O^- + hydrogen fluoride = (C₄F₉O^- • )

By formula: C₄F₉O^- + HF = (C₄F₉O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

C₄H₃F₆O^- + hydrogen fluoride = (C₄H₃F₆O^- • )

By formula: C₄H₃F₆O^- + HF = (C₄H₃F₆O^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	26.	kcal/mol	ICR	Larson and McMahon, 1983	gas phase; M

+ hydrogen fluoride = ( • )

By formula: Cl^- + HF = (Cl^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	N/A	Larson and McMahon, 1984	gas phase; switching reaction(Cl-)SO2, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	15.1 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M

+ hydrogen fluoride = ( • )

By formula: F^- + HF = (F^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	45.8 ± 1.6	kcal/mol	CIDC	Wenthold and Squires, 1995	gas phase; B
Δ_rH°	38.6 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1983	gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Δ_rH°	>34.6 ± 4.6	kcal/mol	Ther	Heni and Illenberger, 1985	gas phase; From CHF=CHF. Outdataed HC2. thermo used. Current value ( Berkowitz, Ellison, et al., 1994) implies Haff>57.; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.9	cal/mol*K	N/A	Larson and McMahon, 1983	gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	32.0 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1983	gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
32.0	289.	ICR	Larson and McMahon, 1983	gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

+ hydrogen fluoride = ( • )

By formula: HF⁺ + HF = (HF⁺ • HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; Δ_rH>; M

H₂F⁺ + hydrogen fluoride = (H₂F⁺ • )

By formula: H₂F⁺ + HF = (H₂F⁺ • HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	25.1 ± 2.5	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; M

(H₂F⁺ • hydrogen fluoride ) + = (H₂F⁺ • 2)

By formula: (H₂F⁺ • HF) + HF = (H₂F⁺ • 2HF)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.8 ± 4.2	kcal/mol	PI	Tiedemann, Anderson, et al., 1979	gas phase; M

+ hydrogen fluoride = ( • )

By formula: I^- + HF = (I^- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.0 ± 2.0	kcal/mol	Est	Larson and McMahon, 1984, 3	gas phase; Extrapolated from other bihalide data; B
Δ_rH°	15.	kcal/mol	PHPMS	Caldwell, Masucci, et al., 1989	gas phase; M

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, References, Notes

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through January, 1977

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for H¹⁹F
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
Rydberg 1	Rydberg levels converging to the ground state of HF⁺ have been observed in the electronic energy loss spectrum.
D ¹Σ⁺ 1											D ← X
D ¹Σ⁺ 1	↳di Londardo and Douglas, 1973
C ¹Π	(105820)	[2636]			[16.0]					[1.04₉]	C ← X R	105090.8
C ¹Π	↳di Lonardo and Douglas, 1972; di Londardo and Douglas, 1973
b ³Π 2											b ← X
b ³Π 2	↳di Lonardo and Douglas, 1972
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
B ¹Σ⁺	84776.65	1159.18 Z	18.005 3	0.184	4.0291 4	0.0177 5		1.932E-4 6		2.0908₆	B ↔ X 7 R	83304.96 Z
B ¹Σ⁺	↳Johns and Barrow, 1959; missing citation
A	Continuous absorption starting at 60600 cm^-1. 8
A	↳Safari, 1954
X ¹Σ⁺	0	4138.32 9 Z	89.88 10		20.9557 9 11 12	0.798 13		21.51E-4 14		0.91680₈ 15
	↳Mann, Thrush, et al., 1961; Herget, Deeds, et al., 1962; Fishburne and Rao, 1966; Webb and Rao, 1968
	Rotation sp. 16 17
	↳Rothschild, 1964; Revich and Stankevich, 1966; Mason and Nielsen, 1967
	Mol. Beam el. Reson. 18
	↳Weiss, 1963; Muenter and Klemperer, 1970; Muenter, 1972; de Leeuw and Dymanus, 1973
	Mol. Beam magn. Reson. 19
	↳Baker, Nelson, et al., 1961

Notes

Two strong bands between 104000 and 116000 cm^-1, not yet analysed.

Absorption bands above 100000 cm^-1, not yet analysed.

The vibrational and rotational constants, were obtained from a fit to the seven lowest vibrational levels di Londardo and Douglas, 1973. See 7.

RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973.

-0.000950(v+1/2)² + 0.000060l(v+1/2)³; see 3.

+0.182E-4(v+1/2) + 0.00551E-4(v+1/2)²; see 3.

Very extensive band system (also called V-X) extending in absorption from 96000 to 117000, in emission from 36000 to 70000 cm^-1. Strong perturbations above v'=27, but bands have been identified to v'=73. The B (or V) state was also observed in the electron energy loss spectrum Salama and Hasted, 1976.

HF is quite transparent to 1650 Safari, 1954. Theoretical potential curves for three repulsive states (³Π, ¹Π, ³Σ⁺) arising from ground state atomic products were given by Dunning, 1976.

Introduction of the Dunham correction Webb and Rao, 1968 gives ω_e = 4138.767 Webb and Rao, 1968 and B_e = 20.9561.

+0.90(v+1/2)³ - 0.0ll0(v+1/2)⁴ - 0.00067(v+1/2)⁵, v≤9 Webb and Rao, 1968. A different formula for higher vibrational levels (v≤19) was derived by Johns and Barrow, 1959. All levels up to the last (v=19) are tabulated in di Londardo and Douglas, 1973).

For v=14,...19 the rotational levels break off at decreasing J on account of predissociation by rotation. A few broadened lines near these limits have been observed di Londardo and Douglas, 1973. From the limiting curve the dissociation energy 47333 ± 60 cm^-1 has been determined di Londardo and Douglas, 1973.

RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973, Dunham potential coefficients Webb and Rao, 1968, Ogilvie and Koo, 1976. Ab initio calculations of molecular constants Bondybey, Pearson, et al., 1972, Krauss and Neumann, 1974, Meyer and Rosmus, 1975, Dunning, 1976.

+0.0127(v+1/2)² - 0.00044(v+1/2)³ , from Webb and Rao, 1968.

-0.68E-4(v+1/2)+0.029E-4(v+1/2)², H_e = 1.59E-7; from Webb and Rao, 1968; see also Mann, Thrush, et al., 1961.

Rot.-vibr. Sp. 22 23 17

Laser emission in the pure rotation spectrum Deutsch, 1967.

Rotation and rotation-vibration spectra in rare-gas matrices Mason, von Holle, et al., 1971.

μ_el(v=0,J=1) = 1.82618 D Muenter and Klemperer, 1970, Muenter, 1972; g_J = 0.7410, quadrupole moment Θ_m= 2.36E-26 esu cm² de Leeuw and Dymanus, 1973; also nuclear spin - rotation and other hyperfine structure constants.

Nuclear reorientation spectrum.

From the limiting curve of dissociation for the ground state di Londardo and Douglas, 1973; see 11.

From photoelectron spectra Walker, Dehmer, et al., 1973, Guyon, Spohr, et al., 1976, 2. Earlier photoionization studies yielded 16.00₇ eV Berkowitz, Chupka, et al., 1971, a value strongly affected by the presence of autoionizing Rydberg levels in the threshold region Guyon, Spohr, et al., 1976, 2. The second ionization potential (removal of a 3σ electron) from the photoelectron spectrum Berkowitz, 1971, Guyon, Spohr, et al., 1976, 2 is 19.118 eV in agreement with the value derived from the spectrum of HF⁺. The third and fourth ionization potentials (removal of a 2σ and 1σ electron, respectively) are 39.61 Banna and Shirley, 1975, Shaw and Thomas, 1975 and 694.25 eV Shaw and Thomas, 1975; these are vertical potentials from X-ray photoelectron spectra.

1-0, 2-0 bands studied in absorption under high resolution by Herget, Deeds, et al., 1962, Webb and Rao, 1968, 3-0, 4-0, 5-0 in the photographic infrared by Naude and Verleger, 1950, Fishburne and Rao, 1966. In emission, rotation-vibration bands have been studied by Mann, Thrush, et al., 1961 and Sileo and Cool, 1976, the latter extending the chemical laser emission, first observed in the 2-1 band by Kompa and Pimentel, 1967, to v=9 and Δv=6. Electric discharge induced laser emission in the 3-2, 2-1, 1-0 bands, see Deutsch, 1967, 2, Coldhar, Osgood, et al., 1971.

Line strengths, collision-broadened widths, dipole moment function Meredith, 1972, Spellicy, Meredith, et al., 1972, Lie, 1974, Rimpel, 1974, Sileo and Cool, 1976, Yardley and Balint-Kurti, 1976. The radiative lifetime of v=1 [P(4) line] is 6.16 ms Hinchen, 1974. Sileo and Cool, 1976 give a vibrational dipole moment matrix for v ≤ 9 based on intensity measurements in chemical laser emission.

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, Notes

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Rimpel, G., Linienstarken in der 4-0- und 5-0-Rotationsschwingungsbande von Fluorwasserstoff, Z. Naturforsch. A, 1974, 29, 588. [all data]

Yardley and Balint-Kurti, 1976
Yardley, R.N.; Balint-Kurti, G.G., Ab initio valence-bond calculations on HF, LiH, LiH⁺ and LiF, Mol. Phys., 1976, 31, 921. [all data]

Hinchen, 1974
Hinchen, J.J., Determination of vibration-rotation line strengths for HF and DF by use of an HF/DF cw laser, J. Opt. Soc. Am., 1974, 64, 1162. [all data]

Notes

Symbols used in this document:

AE	Appearance energy
IE (evaluated)	Recommended ionization energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
T	Temperature
T_boil	Boiling point
T_fus	Fusion (melting) point
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_vapH	Enthalpy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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