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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 |
|---|---|---|
| 0.11015 | 0.11015 | 0.05932 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.073 | 1 | 2 | 1952Gho/Tra:605 | |||
| rCCl | 1.762 | 1 | 3 | 1956Wol:976 | |||
| aClCCl | 110.92 | 3 | 1 | 4 | 1956Wol:976 | ||
| aHCCl | 107.98 | 2 | 1 | 3 | 1956Wol:976 | from symmetry | |
| Bond Type | Count |
|---|---|
| H-C | 1 |
| C-Cl | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.5231 |
| H2 | 0.0000 | 0.0000 | 1.5961 |
| Cl3 | 0.0000 | 1.6562 | -0.0928 |
| Cl4 | 1.4343 | -0.8281 | -0.0928 |
| Cl5 | -1.4343 | -0.8281 | -0.0928 |
| C1 | H2 | Cl3 | Cl4 | Cl5 | |
|---|---|---|---|---|---|
| C1 | 1.0730 | 1.7670 | 1.7670 | 1.7670 | |
| H2 | 1.0730 | 2.3655 | 2.3655 | 2.3655 | |
| Cl3 | 1.7670 | 2.3655 | 2.8686 | 2.8686 | |
| Cl4 | 1.7670 | 2.3655 | 2.8686 | 2.8686 | |
| Cl5 | 1.7670 | 2.3655 | 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 |
| 1956Wol:976 | Wolfe, P. "Microwave Spectrum of Chloroform." Journal of Chemical Physics. 25, 976-981 (1956) | 10.1063/1.1743153 |
| 1995Car/Seo:215 | JH Carpenter, PJ Seo, DH Whiffen "THE ROTATIONAL SPECTRUM OF CHLOROFORM IN ITS GROUND AND EXCITED VIBRATIONAL-STATES" J. Mol. Spect. 170(1) 215-227, 1995 | 10.1006/jmsp.1995.1066 |
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