(Z)-1,2-Difluoroethylene
- Formula: C2H2F2
- Molecular weight: 64.0341
- IUPAC Standard InChI: InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1-
- IUPAC Standard InChIKey: WFLOTYSKFUPZQB-UPHRSURJSA-N
- CAS Registry Number: 1630-77-9
- 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. - Other names: Ethene, 1,2-difluoro-, (Z)-
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
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) | 10.2 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.20 | PI | Frenking, Koch, et al., 1984 | LBLHLM |
| 10.1 | PE | Maier and Thommen, 1981 | LLK |
| 10.23 ± 0.02 | PE | Bieri, Niessen, et al., 1981 | LLK |
| 10.20 ± 0.02 | PI | Jochims, Lohr, et al., 1979 | LLK |
| 10.23 | PE | Sell, Mintz, et al., 1978 | LLK |
| 10.62 ± 0.02 | PE | Bieri, Niessen, et al., 1981 | Vertical value; LLK |
| 10.44 ± 0.02 | PE | Sell and Kuppermann, 1979 | Vertical value; LLK |
| 10.41 ± 0.02 | PE | Jochims, Lohr, et al., 1979 | Vertical value; LLK |
| 10.43 | PE | Brundle, Robin, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CF+ | 14.50 | CH2F | PI | Frenking, Koch, et al., 1984 | LBLHLM |
| CF+ | 14.4 ± 0.1 | ? | PI | Stadelmann and Vogt, 1980 | LLK |
| CF+ | 14.50 ± 0.03 | CH2F | PI | Jochims, Lohr, et al., 1979 | LLK |
| CHF+ | 18.1 ± 0.2 | CHF | PI | Stadelmann and Vogt, 1980 | LLK |
| CH2F+ | 14.40 | CF | PI | Frenking, Koch, et al., 1984 | LBLHLM |
| CH2F+ | 14.3 ± 0.1 | CF | PI | Stadelmann and Vogt, 1980 | LLK |
| CH2F+ | 14.40 ± 0.08 | CF | PI | Jochims, Lohr, et al., 1979 | LLK |
| C2HF+ | 13.75 | HF | PI | Frenking, Koch, et al., 1984 | LBLHLM |
| C2HF+ | 13.75 ± 0.03 | HF | PI | Jochims, Lohr, et al., 1979 | LLK |
| C2HF2+ | 14.9 ± 0.2 | H | PI | Stadelmann and Vogt, 1980 | LLK |
| C2H2+ | 18.4 ± 0.2 | ? | PI | Stadelmann and Vogt, 1980 | LLK |
| C2H2F+ | 14.00 | F | PI | Frenking, Koch, et al., 1984 | LBLHLM |
| C2H2F+ | 13.9 ± 0.1 | F | PI | Stadelmann and Vogt, 1980 | LLK |
| C2H2F+ | 14.00 ± 0.03 | F | PI | Jochims, Lohr, et al., 1979 | LLK |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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: Takehiko Shimanouchi
Symmetry: C2ν 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 | SF(ν8) | |||
| 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 | SF(ν1) | |||
| 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
| VS | Very strong |
| S | Strong |
| W | Weak |
| ia | Inactive |
| CF | Calculated frequency |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 263. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
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.
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
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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