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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 |
|---|---|---|
| 4.25730 | 0.82338 | 0.79273 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rOH | 0.956 | 2 | 6 | 1955Ven/Gor:1200 | |||
| rCO | 1.427 | 1 | 2 | 1955Ven/Gor:1200 | |||
| rCH | 1.096 | 1 | 3 | 1955Ven/Gor:1200 | |||
| aHCH | 109.03 | 3 | 1 | 4 | 1955Ven/Gor:1200 | ||
| aHOC | 108.87 | 1 | 2 | 6 | 1955Ven/Gor:1200 | ||
| dHCOH | 180 | 3 | 1 | 2 | 6 | 1955Ven/Gor:1200 | symmetry |
| Bond Type | Count |
|---|---|
| H-O | 1 |
| C-O | 1 |
| H-C | 3 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.0503 | 0.6685 | 0.0000 |
| O2 | -0.0503 | -0.7585 | 0.0000 |
| H3 | -1.0807 | 1.0417 | 0.0000 |
| H4 | 0.4650 | 1.0417 | 0.8924 |
| H5 | 0.4650 | 1.0417 | -0.8924 |
| H6 | 0.8544 | -1.0677 | 0.0000 |
| C1 | O2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| C1 | 1.4270 | 1.0960 | 1.0960 | 1.0960 | 1.9577 | |
| O2 | 1.4270 | 2.0743 | 2.0743 | 2.0743 | 0.9560 | |
| H3 | 1.0960 | 2.0743 | 1.7849 | 1.7849 | 2.8626 | |
| H4 | 1.0960 | 2.0743 | 1.7849 | 1.7849 | 2.3233 | |
| H5 | 1.0960 | 2.0743 | 1.7849 | 1.7849 | 2.3233 | |
| H6 | 1.9577 | 0.9560 | 2.8626 | 2.3233 | 2.3233 |
| squib | reference | DOI |
|---|---|---|
| 1955Ven/Gor:1200 | P Venkateswarlu, W Gordy "Methyl Alcohol II. Molecular Structure" J. Chem. Phys. 23(7), 1200, 1955 | 10.1063/1.1742240 |
| 1984Her/Mes:42 | E Herbst, JK Messer, FC DeLucia "A new Analysis and Additional Measurements of the millimeter and Submillimeter Spectrum of Methanol" J. Mol. Spect. 108, 42-57, 1984 | 10.1016/0022-2852(84)90285-6 |
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