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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 |
|---|---|---|
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.494 | 1 | 2 | 1979Bea/Jon:215 | |||
| rCF | 1.340 | 2 | 6 | 1979Bea/Jon:215 | |||
| rCH | 1.081 | 1 | 3 | 1979Bea/Jon:215 | |||
| aCCF | 111.9 | 1 | 2 | 6 | 1979Bea/Jon:215 | ||
| aHCC | 112 | 2 | 1 | 3 | 1979Bea/Jon:215 | ||
| aFCF | 106.93 | 6 | 2 | 7 | 1979Bea/Jon:215 | from symmetry | |
| aHCH | 106.8 | 3 | 1 | 4 | 1979Bea/Jon:215 | from symmetry | |
| Bond Type | Count |
|---|---|
| C-C | 1 |
| C-F | 3 |
| H-C | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 1.4662 |
| C2 | 0.0000 | 0.0000 | -0.0278 |
| H3 | 0.0000 | -1.0023 | 1.8712 |
| H4 | 0.8680 | 0.5011 | 1.8712 |
| H5 | -0.8680 | 0.5011 | 1.8712 |
| F6 | 0.0000 | 1.2433 | -0.5276 |
| F7 | -1.0767 | -0.6217 | -0.5276 |
| F8 | 1.0767 | -0.6217 | -0.5276 |
| C1 | C2 | H3 | H4 | H5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4940 | 1.0810 | 1.0810 | 1.0810 | 2.3497 | 2.3497 | 2.3497 | |
| C2 | 1.4940 | 2.1472 | 2.1472 | 2.1472 | 1.3400 | 1.3400 | 1.3400 | |
| H3 | 1.0810 | 2.1472 | 1.7360 | 1.7360 | 3.2858 | 2.6567 | 2.6567 | |
| H4 | 1.0810 | 2.1472 | 1.7360 | 1.7360 | 2.6567 | 3.2858 | 2.6567 | |
| H5 | 1.0810 | 2.1472 | 1.7360 | 1.7360 | 2.6567 | 2.6567 | 3.2858 | |
| F6 | 2.3497 | 1.3400 | 3.2858 | 2.6567 | 2.6567 | 2.1535 | 2.1535 | |
| F7 | 2.3497 | 1.3400 | 2.6567 | 3.2858 | 2.6567 | 2.1535 | 2.1535 | |
| F8 | 2.3497 | 1.3400 | 2.6567 | 2.6567 | 3.2858 | 2.1535 | 2.1535 |
| squib | reference | DOI |
|---|---|---|
| 1979Bea/Jon:215 | Beagly, B., Jones, M., Zanjanchi, M., On the Molecular Structure of 1,1,1-trifluoroethane. A Modern Gas-Phase Electron Diffraction Study, J. of Mol. Struct., Vol. 56, pgs. 215-219 | 10.1016/0022-2860(79)80158-1 |
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