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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 |
|---|---|---|
| 1.05739 | 0.12939 | 0.12065 |
| 0.57781 | 0.16722 | 0.14619 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.501 | 1 | 2 | 1997Cra/Che:4789 | |||
| rCF | 1.401 | 1 | 3 | 1997Cra/Che:4789 | |||
| rCH | 1.094 | 1 | 5 | 1997Cra/Che:4789 | |||
| aCCF | 107.4 | 1 | 2 | 4 | 1997Cra/Che:4789 | ||
| aHCC | 111.4 | 1 | 2 | 7 | 1997Cra/Che:4789 | ||
| aHCH | 110 | 5 | 1 | 6 | 1997Cra/Che:4789 | ||
| aHCF | 108.2 | 3 | 1 | 5 | 1997Cra/Che:4789 | ||
| dFCCF | 180 | 3 | 1 | 2 | 4 | 1997Cra/Che:4789 | |
| rCC | 1.493 | 1 | 2 | 1998Kuc | r0 | ||
| rCF | 1.390 | 1 | 3 | 1998Kuc | |||
| rCH | 1.099 | 1 | 6 | 1998Kuc | gauche to F on other C | ||
| rCH | 1.093 | 1 | 5 | 1998Kuc | trans to F on other C | ||
| aCCF | 110.6 | 1 | 2 | 4 | 1998Kuc | ||
| aHCC | 108.4 | 1 | 2 | 8 | 1998Kuc | H gauche to F on other C | |
| aHCC | 111.3 | 1 | 2 | 7 | 1998Kuc | H trans to F on other C | |
| aHCH | 109.1 | 5 | 1 | 6 | 1998Kuc | ||
| aHCF | 109.6 | 3 | 1 | 6 | 1998Kuc | H gauche to F on other C | |
| aHCF | 107.8 | 3 | 1 | 5 | 1998Kuc | H trans to F on other C | |
| dFCCF | 71 | 3 | 1 | 2 | 4 | 1998Kuc | r0 |
| Bond Type | Count |
|---|---|
| H-C | 4 |
| C-C | 1 |
| C-F | 2 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.4289 | 0.6159 | 0.0000 |
| C2 | 0.4289 | -0.6159 | 0.0000 |
| F3 | 0.4289 | 1.7237 | 0.0000 |
| F4 | -0.4289 | -1.7237 | 0.0000 |
| H5 | -1.0535 | 0.6674 | 0.8967 |
| H6 | -1.0535 | 0.6674 | -0.8967 |
| H7 | 1.0535 | -0.6674 | 0.8967 |
| H8 | 1.0535 | -0.6674 | -0.8967 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5010 | 1.4010 | 2.3396 | 1.0940 | 1.0940 | 2.1560 | 2.1560 | |
| C2 | 1.5010 | 2.3396 | 1.4010 | 2.1560 | 2.1560 | 1.0940 | 1.0940 | |
| F3 | 1.4010 | 2.3396 | 3.5524 | 2.0291 | 2.0291 | 2.6289 | 2.6289 | |
| F4 | 2.3396 | 1.4010 | 3.5524 | 2.6289 | 2.6289 | 2.0291 | 2.0291 | |
| H5 | 1.0940 | 2.1560 | 2.0291 | 2.6289 | 1.7934 | 2.4942 | 3.0720 | |
| H6 | 1.0940 | 2.1560 | 2.0291 | 2.6289 | 1.7934 | 3.0720 | 2.4942 | |
| H7 | 2.1560 | 1.0940 | 2.6289 | 2.0291 | 2.4942 | 3.0720 | 1.7934 | |
| H8 | 2.1560 | 1.0940 | 2.6289 | 2.0291 | 3.0720 | 2.4942 | 1.7934 |
| squib | reference | DOI |
|---|---|---|
| 1997Cra/Che:4789 | NC Craig, A Chen, KH Suh, S Klee, GC Mellau, BP Winnewisser, M Winnewisser "Contribution to the Sudy of teh Gauche Effect. The Complete Structure of the Anti Rotamer of 1,2-Difluoroethane" J. Am. Chem. Soc. 1997, 119, 4789-4790 | 10.1021/ja963819e |
| 1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
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