(Z)-1,2-Difluoroethylene


Reaction thermochemistry 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

C2H2F2 = (Z)-1,2-Difluoroethylene

By formula: C2H2F2 = C2H2F2

Quantity Value Units Method Reference Comment
Δr-1.08 ± 0.12kcal/molEqkCraig, Piper, et al., 1971gas phase

(Z)-1,2-Difluoroethylene = C2H2F2

By formula: C2H2F2 = C2H2F2

Quantity Value Units Method Reference Comment
Δr0.93kcal/molEqkCraig and Entemann, 1961gas phase

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

View reactions leading to C2H2F2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.2eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.20PIFrenking, Koch, et al., 1984LBLHLM
10.1PEMaier and Thommen, 1981LLK
10.23 ± 0.02PEBieri, Niessen, et al., 1981LLK
10.20 ± 0.02PIJochims, Lohr, et al., 1979LLK
10.23PESell, Mintz, et al., 1978LLK
10.62 ± 0.02PEBieri, Niessen, et al., 1981Vertical value; LLK
10.44 ± 0.02PESell and Kuppermann, 1979Vertical value; LLK
10.41 ± 0.02PEJochims, Lohr, et al., 1979Vertical value; LLK
10.43PEBrundle, Robin, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+14.50CH2FPIFrenking, Koch, et al., 1984LBLHLM
CF+14.4 ± 0.1?PIStadelmann and Vogt, 1980LLK
CF+14.50 ± 0.03CH2FPIJochims, Lohr, et al., 1979LLK
CHF+18.1 ± 0.2CHFPIStadelmann and Vogt, 1980LLK
CH2F+14.40CFPIFrenking, Koch, et al., 1984LBLHLM
CH2F+14.3 ± 0.1CFPIStadelmann and Vogt, 1980LLK
CH2F+14.40 ± 0.08CFPIJochims, Lohr, et al., 1979LLK
C2HF+13.75HFPIFrenking, Koch, et al., 1984LBLHLM
C2HF+13.75 ± 0.03HFPIJochims, Lohr, et al., 1979LLK
C2HF2+14.9 ± 0.2HPIStadelmann and Vogt, 1980LLK
C2H2+18.4 ± 0.2?PIStadelmann and Vogt, 1980LLK
C2H2F+14.00FPIFrenking, Koch, et al., 1984LBLHLM
C2H2F+13.9 ± 0.1FPIStadelmann and Vogt, 1980LLK
C2H2F+14.00 ± 0.03FPIJochims, Lohr, 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

Symmetry:   C     Symmetry Number σ = 2


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

a1 1 CH str 3135  D 3135 W gas SF8)
a1 2 CC str 1715  C 1715 S gas
a1 3 CH bend 1266  C 1266 S gas
a1 4 CF str 1014  C 1014 S gas
a1 5 CCF deform 255  D 255 W gas
a2 6 CH bend 866  E  ia CF ( )From product rule
a2 7 Torsion 482  E  ia CF ( )Calculated by assuming ?/?
b1 8 CH str 3135  D 3135 W gas SF1)
b1 9 CH bend 1376  C 1376 S gas
b1 10 CF str 1127  C 1127 VS gas
b1 11 CCF deform 768  B 768 S gas
b2 12 CH bend 756  B 756 S gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
WWeak
iaInactive
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

Gas Chromatography

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

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101263.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

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

Craig, Piper, et al., 1971
Craig, N.C.; Piper, L.G.; Wheeler, V.L., Thermodynamics of cis-trans isomerizations. II. The 1-chloro-2-fluoroethylenes, 1,2-difluorocyclopropanes, and related molecules, J. Phys. Chem., 1971, 75, 1453-1460. [all data]

Craig and Entemann, 1961
Craig, N.C.; Entemann, E.A., Thermodynamics of cis-trans isomerizations. The 1,2-difluoroethylenes, J. Am. Chem. Soc., 1961, 83, 3047-3050. [all data]

Frenking, Koch, et al., 1984
Frenking, G.; Koch, W.; Schaale, M.; Baumgartel, H., The unimolecular decay of difluoroethene cations. An experimental and quantum-chemical study, Int. J. Mass Spectrom. Ion Phys., 1984, 61, 305. [all data]

Maier and Thommen, 1981
Maier, J.P.; Thommen, F., Photoelectron-photon coincidence measurements of the fluorescence quantum yields of cis-1,2-difluoroethylene cation in selected levels of the A2A1 State, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 845. [all data]

Bieri, Niessen, et al., 1981
Bieri, G.; Niessen, W.V.; Asbrink, L.; Svensson, A., The He(II) photoelectron spectra of the fluorosubstituted ethylenes and their analysis by the green's function method, Chem. Phys., 1981, 60, 61. [all data]

Jochims, Lohr, et al., 1979
Jochims, H.-W.; Lohr, W.; Baumgartel, H., Photoreactions of small organic molecules. VI. Photoionization processes of difluoroethylenes, Nouv. J. Chim., 1979, 3, 109. [all data]

Sell, Mintz, et al., 1978
Sell, J.A.; Mintz, D.M.; Kupperman, A., Photoelectron angular distributions of carbon-carbon π electrons in ethylene, benzene, and their fluorinated derivatives, Chem. Phys. Lett., 1978, 58, 601. [all data]

Sell and Kuppermann, 1979
Sell, J.A.; Kuppermann, A., Variable angle photoelectron spectroscopy of the fluoroethylenes, J. Chem. Phys., 1979, 71, 4703. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Stadelmann and Vogt, 1980
Stadelmann, J.P.; Vogt, J., A photoelectron-photoion coincidence study of cis- and trans- difluoroethene, Int. J. Mass Spectrom. Ion Phys., 1980, 35, 83. [all data]

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

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]


Notes

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