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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 |
|---|---|---|
| 9.40530 | 1.29530 | 1.13420 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCH | 1.111 | 2 | 3 | Gurvich | |||
| rCO | 1.205 | 1 | 2 | Gurvich | |||
| aHCH | 116.133 | 3 | 2 | 4 | Gurvich | ||
| aHCO | 121.9 | 1 | 2 | 3 | Gurvich | from aHCH by symmetry | |
| Bond Type | Count |
|---|---|
| H-C | 2 |
| C=O | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 1.2050 |
| C2 | 0.0000 | 0.0000 | 0.0000 |
| H3 | 0.0000 | 0.9429 | -0.5876 |
| H4 | 0.0000 | -0.9429 | -0.5876 |
| O1 | C2 | H3 | H4 | |
|---|---|---|---|---|
| O1 | 1.2050 | 2.0255 | 2.0255 | |
| C2 | 1.2050 | 1.1110 | 1.1110 | |
| H3 | 2.0255 | 1.1110 | 1.8857 | |
| H4 | 2.0255 | 1.1110 | 1.8857 |
| squib | reference | DOI |
|---|---|---|
| 1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 | |
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 |
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