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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 |
|---|---|---|
| 5.18200 | 0.85179 | 0.85179 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.087 | 1 | 3 | 1999Dem/Bre:129 | |||
| rCF | 1.383 | 1 | 2 | 1999Dem/Bre:129 | |||
| aHCH | 110.2 | 3 | 1 | 4 | 1999Dem/Bre:129 | ||
| aHCF | 108.73 | 2 | 1 | 3 | 1999Dem/Bre:129 | From symmetry | |
| Bond Type | Count |
|---|---|
| H-C | 3 |
| C-F | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | -0.6244 |
| F2 | 0.0000 | 0.0000 | 0.7402 |
| H3 | 0.0000 | 1.0245 | -0.9718 |
| H4 | 0.8873 | -0.5123 | -0.9718 |
| H5 | -0.8873 | -0.5123 | -0.9718 |
| C1 | F2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| C1 | 1.3646 | 1.0818 | 1.0818 | 1.0818 | |
| F2 | 1.3646 | 1.9951 | 1.9951 | 1.9951 | |
| H3 | 1.0818 | 1.9951 | 1.7745 | 1.7745 | |
| H4 | 1.0818 | 1.9951 | 1.7745 | 1.7745 | |
| H5 | 1.0818 | 1.9951 | 1.7745 | 1.7745 |
| squib | reference | DOI |
|---|---|---|
| 1993Pap/Hsu:33 | Papousek, D.; Hsu, Y.C.; Chen, H.S.; Pracna, P.; Klee, S.; Winnewisser, M. "Far Infrared Specturm and Ground State Parameters of 12CH3F." Journal of Molecular Spectroscopy. 159, 33-41 (1993) | 10.1006/jmsp.1993.1102 |
| 1999Dem/Bre:129 | Demaison, Breidung, Thiel, Papousek, The Equilibrium Structure of Methyl Fluoride, Structural Chemistry, Vol. 10, #2, pgs. 129-133 | 10.1023/A:1022085314343 |
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