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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 |
|---|---|---|
| 0.33135 | 0.07562 | 0.06547 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.531 | 1 | 2 | 1998Kuc | ra | ||
| rCCl | 1.790 | 1 | 3 | 1998Kuc | ra | ||
| rCH | 1.112 | 1 | 5 | 1998Kuc | ra | ||
| aCCCl | 109 | 1 | 2 | 4 | 1998Kuc | ||
| aHCC | 113.2 | 2 | 1 | 5 | 1998Kuc | ||
| Bond Type | Count |
|---|---|
| H-C | 4 |
| C-C | 1 |
| C-Cl | 2 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.9596 | 0.3854 | 0.6371 |
| C2 | 0.9596 | -0.3854 | -0.6371 |
| Cl3 | -0.4113 | 0.0621 | 1.6947 |
| Cl4 | -0.4113 | -0.0621 | -1.6947 |
| H5 | 1.8657 | 0.1832 | 1.2258 |
| H6 | 0.8916 | 1.4597 | 0.3763 |
| H7 | 1.8657 | -0.1832 | -1.2258 |
| H8 | 0.8916 | -1.4597 | -0.3763 |
| C1 | C2 | Cl3 | Cl4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4892 | 1.7614 | 2.7417 | 1.0993 | 1.1076 | 2.1482 | 2.1062 | |
| C2 | 1.4892 | 2.7417 | 1.7614 | 2.1482 | 2.1062 | 1.0993 | 1.1076 | |
| Cl3 | 1.7614 | 2.7417 | 3.3917 | 2.3279 | 2.3214 | 3.7114 | 2.8814 | |
| Cl4 | 2.7417 | 1.7614 | 3.3917 | 3.7114 | 2.8814 | 2.3279 | 2.3214 | |
| H5 | 1.0993 | 2.1482 | 2.3279 | 3.7114 | 1.8166 | 2.4788 | 2.4929 | |
| H6 | 1.1076 | 2.1062 | 2.3214 | 2.8814 | 1.8166 | 2.4929 | 3.0148 | |
| H7 | 2.1482 | 1.0993 | 3.7114 | 2.3279 | 2.4788 | 2.4929 | 1.8166 | |
| H8 | 2.1062 | 1.1076 | 2.8814 | 2.3214 | 2.4929 | 3.0148 | 1.8166 |
| squib | reference | DOI |
|---|---|---|
| 1997Sug/Kat:487 | M Sugie, M Kato, C Matsumura, H Takeo "Microwave spectra and molecular structures of 1,2-dichloroethane, 1,1-dichloroethane and 1,1,1-trichloroethane" J. Mol. Struct. 413, 487-494, 1997 | 10.1016/S0022-2860(97)00166-X |
| 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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