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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 |
|---|---|---|
| 0.07914 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.093 | 1 | 3 | 1952Gho/Tra:605 | |||
| rCCl | 1.767 | 2 | 6 | 1952Gho/Tra:605 | |||
| rCC | 1.550 | 1 | 2 | 1952Gho/Tra:605 | |||
| aHCH | 109.467 | 3 | 1 | 4 | 1952Gho/Tra:605 | ||
| aClCCl | 110.4 | 6 | 2 | 7 | 1952Gho/Tra:605 | ||
| aHCC | 109.475 | 2 | 1 | 3 | 1952Gho/Tra:605 | from symmetry | |
| aCCCl | 108.53 | 1 | 2 | 6 | 1952Gho/Tra:605 | From symmetry | |
| Bond Type | Count |
|---|---|
| H-C | 3 |
| C-Cl | 3 |
| C-C | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 1.7980 |
| C2 | 0.0000 | 0.0000 | 0.2480 |
| H3 | 0.0000 | -1.0305 | 2.1623 |
| H4 | 0.8925 | 0.5153 | 2.1623 |
| H5 | -0.8925 | 0.5153 | 2.1623 |
| Cl6 | 0.0000 | 1.6562 | -0.3679 |
| Cl7 | -1.4343 | -0.8281 | -0.3679 |
| Cl8 | 1.4343 | -0.8281 | -0.3679 |
| C1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5500 | 1.0930 | 1.0930 | 1.0930 | 2.7266 | 2.7266 | 2.7266 | |
| C2 | 1.5500 | 2.1740 | 2.1740 | 2.1740 | 1.7670 | 1.7670 | 1.7670 | |
| H3 | 1.0930 | 2.1740 | 1.7849 | 1.7849 | 3.6905 | 2.9155 | 2.9155 | |
| H4 | 1.0930 | 2.1740 | 1.7849 | 1.7849 | 2.9155 | 3.6906 | 2.9155 | |
| H5 | 1.0930 | 2.1740 | 1.7849 | 1.7849 | 2.9155 | 2.9155 | 3.6906 | |
| Cl6 | 2.7266 | 1.7670 | 3.6905 | 2.9155 | 2.9155 | 2.8686 | 2.8686 | |
| Cl7 | 2.7266 | 1.7670 | 2.9155 | 3.6906 | 2.9155 | 2.8686 | 2.8686 | |
| Cl8 | 2.7266 | 1.7670 | 2.9155 | 2.9155 | 3.6906 | 2.8686 | 2.8686 |
| squib | reference | DOI |
|---|---|---|
| 1952Gho/Tra:605 | Ghosh, S., Trambarulo, R., Gordy, W., Microwave Spectra and Molecular Structures of Fluoroform, Chloroform, and Methyl Chloroform, J. of Chem. Phys., Vol. 20, #4, pgs. 605-607 | 10.1063/1.1700501 |
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