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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 0.31662 | 0.29896 | 0.17247 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.498 | 1 | 2 | 1980Bea/Jon:105 | |||
| rCF | 1.364 | 1 | 4 | 1980Bea/Jon:105 | |||
| rCH | 1.081 | 2 | 6 | 1980Bea/Jon:105 | |||
| aHCC | 111 | 1 | 2 | 6 | 1980Bea/Jon:105 | ||
| aCCF | 110.7 | 2 | 1 | 4 | 1980Bea/Jon:105 | ||
| aFCF | 107.4 | 4 | 1 | 5 | 1980Bea/Jon:105 | ||
| aHCF | 108.5 | 3 | 1 | 4 | 1980Bea/Jon:105 | ||
| aHCH | 107.9 | 6 | 2 | 7 | 1980Bea/Jon:105 | ||
| Bond Type | Count |
|---|---|
| C-C | 1 |
| C-F | 2 |
| H-C | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.3353 | 0.0000 |
| C2 | -1.3064 | -0.3978 | 0.0000 |
| H3 | -0.1560 | 1.4049 | 0.0000 |
| F4 | 0.7182 | 0.0406 | 1.1215 |
| F5 | 0.7182 | 0.0406 | -1.1215 |
| H6 | -1.1503 | -1.4675 | 0.0000 |
| H7 | -1.8919 | -0.1460 | 0.8731 |
| H8 | -1.8919 | -0.1460 | -0.8731 |
| C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4980 | 1.0810 | 1.3640 | 1.3640 | 2.1385 | 2.1385 | 2.1385 | |
| C2 | 1.4980 | 2.1385 | 2.3556 | 2.3556 | 1.0810 | 1.0810 | 1.0810 | |
| H3 | 1.0810 | 2.1385 | 1.9707 | 1.9707 | 3.0397 | 2.4862 | 2.4862 | |
| F4 | 1.3640 | 2.3556 | 1.9707 | 2.2430 | 2.6502 | 2.6286 | 3.2903 | |
| F5 | 1.3640 | 2.3556 | 1.9707 | 2.2430 | 2.6502 | 3.2903 | 2.6286 | |
| H6 | 2.1385 | 1.0810 | 3.0397 | 2.6502 | 2.6502 | 1.7489 | 1.7489 | |
| H7 | 2.1385 | 1.0810 | 2.4862 | 2.6286 | 3.2903 | 1.7489 | 1.7462 | |
| H8 | 2.1385 | 1.0810 | 2.4862 | 3.2903 | 2.6286 | 1.7489 | 1.7462 |
| squib | reference | DOI |
|---|---|---|
| 1954Sol/Dai:2042 | Solimene, N.; Dailey, B.P. "Microwave Spectrum of 1,1-Difluoroethane." Journal of Physical Chemistry. 22, 2042-2044 (1954) | 10.1063/1.1739988 |
| 1980Bea/Jon:105 | Beagly, B., Jones, M., Houldsworth, N., A Gas-Phase Electron Diffraction Study of the Molecular Structure of 1,1-Difluoroethane, J. of Mol. Struct., Vol. 62, pgs. 105-109 | 10.1016/0022-2860(80)85228-8 |
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