Ethane, 1-bromo-2-chloro-

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

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

Quantity Value Units Method Reference Comment
IE (evaluated)10.57 ± 0.05eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.55PIBerman, Anicich, et al., 1979LLK
10.52PEBerman, Anicich, et al., 1979LLK
10.63 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.63PEOhno, Imai, et al., 1985Vertical value; LBLHLM
10.5 ± 0.1PECarnovale, Gan, et al., 1979Vertical value; Gauche conformer; LLK
10.7 ± 0.1PECarnovale, Gan, et al., 1979Vertical value; Trans conformer; LLK
10.65 ± 0.01PEChau and McDowell, 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4Br+10.89?PIBerman, Anicich, et al., 1979LLK
C2H4Cl+10.72?PIBerman, Anicich, et al., 1979LLK

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Trans form     Symmetry:   Cs     Symmetry Number σ = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 CH2 s-str 2960  D 2960 liq. SF2, )gauche ν3, gauche ν4
a' 2 CH2 s-str 2960  D 2960 liq. SF1, )gauche ν3, gauche ν4
a' 3 CH2 scis 1446  D 1446 S sln.
a' 4 CH2 scis 1444  C 1444 liq.
a' 5 CH2 wag 1284  C 1284 M sln. 1284 p liq.
a' 6 CH2 wag 1203  C 1203 S sln. 1203 liq.
a' 7 CC str 1052  C 1056 M sln. 1052 dp liq.
a' 8 CCl str 726  C 722 S sln. 726 p liq.
a' 9 CBr str 630  C 630 S sln. 630 liq.
a' 10 CCCl deform 251  C 251 p liq. SF()gauche ν17
a' 11 CCBr deform 202  C 202.0 solid solid 210 liq.
a 12 CH2 a-str 3010  D 3010 liq. SF13, )gauche ν1, gauche ν2
a 13 CH2 a-str 3010  D 3010 liq. SF12, )gauche ν1, gauche ν2
a 14 CH2 twist 1259  C 1258 VW sln. 1259 liq.
a 15 CH2 twist 1111  D 1111 M sln.
a 16 CH2 rock 961  C 961 VW sln. 961 liq.
a 17 CH2 rock 763  D 763 M sln.
a 18 Torsion 123  C 123 solid solid

Source: Shimanouchi, 1972

Gauche form     Symmetry:   C1     Symmetry Number σ = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a 1 CH2 a-str 3010  D 3010 liq. SF2 )trans ν12, trans ν13
a 2 CH2 a-str 3010  D 3010 liq. SF1 )trans ν12, trans ν13
a 3 CH2 s-str 2960  D 2960 liq. SF4, )trans ν1, trans ν2
a 4 CH2 s-str 2960  D 2960 liq. SF3, )trans ν1, trans ν2
a 5 CH2 scis 1428  D 1428 S liq. 1421 liq. OV6)
a 6 CH2 scis 1428  D 1428 S liq. 1421 liq. OV5)
a 7 CH2 wag 1299  C 1299 S liq. 1299 liq.
a 8 CH2 wag 1260  C 1260 S liq. 1259 liq.
a 9 CH2 twist 1190  D 1190 M liq. 1189 p liq.
a 10 CH2 twist 1127  C 1127 M liq. 1128 dp liq.
a 11 CC str 1025  C 1025 M liq. 1023 liq.
a 12 CH2 rock 923  C 923 S liq. 919 p liq.
a 13 CH2 rock 856  C 856 S liq. 852 liq.
a 14 CCl str 664  C 664 S liq. 665 liq.
a 15 CBr str 571  C 571 S liq. 568 p liq.
a 16 CCCl deform 385  C 385 dp liq.
a 17 CCBr deform 251  D 251 liq. SF()trans ν10
a 18 Torsion 107  D 107 liq.

Source: Shimanouchi, 1972

Notes

SStrong
MMedium
VWVery weak
pPolarized
dpDepolarized
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

Gas Chromatography

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-1100.716.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.723.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.708.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSqualane27.681.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.688.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.693.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.698.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSP-1000100.1186.26Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1192.67Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1174.97Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-54729.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.704.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
PackedSqualane725.2Keiko, Prokop'ev, et al., 1972Program: not specified

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Berman, Anicich, et al., 1979
Berman, D.W.; Anicich, V.; Beauchamp, J.L., Stabilities of isomeric halonium ions C2H4X+ (X = Cl, Br) by photoionization mass spectrometry iand on cyclotron resonance spectroscopy. General considerations of the relative stabilities of cyclic and acyclic isomeric onium ions, J. Am. Chem. Soc., 1979, 101, 1239. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Ohno, Imai, et al., 1985
Ohno, K.; Imai, K.; Harada, Y., Variations in reactivity of lone-pair electrons due to intramolecular hydrogen bonding as observed by penning ionization electron spectroscopy, J. Am. Chem. Soc., 1985, 107, 8078. [all data]

Carnovale, Gan, et al., 1979
Carnovale, F.; Gan, T.H.; Peel, J.B., Photoelectron spectra of the gauche and trans conformers of 1,2-bromochloroethane, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 87. [all data]

Chau and McDowell, 1976
Chau, F.T.; McDowell, C.A., Photoelectron spectra of 1,2-dibromo-1,1-difluoroethane, 1,2-bromochloroethane, and 1,2-dichloro-, 1,2-dibromo-, and 1,2-diiodotetrafluoroethane, J. Phys. Chem., 1976, 80, 2923. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Castello and Gerbino, 1988
Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 1988, 437, 33-45, https://doi.org/10.1016/S0021-9673(00)90369-8 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Keiko, Prokop'ev, et al., 1972
Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1972, 12, 2629-2633. [all data]


Notes

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, References