| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| A | B | C |
|---|---|---|
| 1.16386 | 0.31190 | 0.27136 |
| 1.13465 | 0.30650 | 0.27019 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rOH | 0.971 | 3 | 4 | 1998Cou/Bou:5789 | |||
| rCO | 1.431 | 2 | 3 | 1998Cou/Bou:5789 | |||
| rCC | 1.512 | 1 | 2 | 1998Cou/Bou:5789 | |||
| rCH | 1.088 | 1 | 5 | 1998Cou/Bou:5789 | methyl | ||
| rCH | 1.098 | 1 | 6 | 1998Cou/Bou:5789 | methyl | ||
| rCH | 1.086 | 2 | 8 | 1998Cou/Bou:5789 | methylene | ||
| aCCO | 107.8 | 1 | 2 | 3 | 1998Cou/Bou:5789 | ||
| aHOC | 105.4 | 2 | 3 | 4 | 1998Cou/Bou:5789 | ||
| Bond Type | Count |
|---|---|
| H-O | 1 |
| C-O | 1 |
| C-C | 1 |
| H-C | 5 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.1879 | -0.3829 | 0.0000 |
| C2 | 0.0000 | 0.5526 | 0.0000 |
| O3 | -1.1867 | -0.2472 | 0.0000 |
| H4 | -1.9237 | 0.3850 | 0.0000 |
| H5 | 2.0985 | 0.2306 | 0.0000 |
| H6 | 1.1184 | -1.0093 | 0.8869 |
| H7 | 1.1184 | -1.0093 | -0.8869 |
| H8 | -0.0227 | 1.1812 | 0.8852 |
| H9 | -0.0227 | 1.1812 | -0.8852 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5120 | 2.3784 | 3.2049 | 1.0980 | 1.0880 | 1.0880 | 2.1670 | 2.1670 | |
| C2 | 1.5120 | 1.4310 | 1.9310 | 2.1230 | 2.1158 | 2.1158 | 1.0860 | 1.0860 | |
| O3 | 2.3784 | 1.4310 | 0.9710 | 3.3197 | 2.5847 | 2.5847 | 2.0442 | 2.0442 | |
| H4 | 3.2049 | 1.9310 | 0.9710 | 4.0251 | 3.4619 | 3.4619 | 2.2431 | 2.2431 | |
| H5 | 1.0980 | 2.1230 | 3.3197 | 4.0251 | 1.8123 | 1.8123 | 2.4873 | 2.4873 | |
| H6 | 1.0880 | 2.1158 | 2.5847 | 3.4619 | 1.8123 | 1.7738 | 2.4699 | 3.0399 | |
| H7 | 1.0880 | 2.1158 | 2.5847 | 3.4619 | 1.8123 | 1.7738 | 3.0399 | 2.4699 | |
| H8 | 2.1670 | 1.0860 | 2.0442 | 2.2431 | 2.4873 | 2.4699 | 3.0399 | 1.7705 | |
| H9 | 2.1670 | 1.0860 | 2.0442 | 2.2431 | 2.4873 | 3.0399 | 2.4699 | 1.7705 |
| squib | reference | DOI |
|---|---|---|
| 1980Kak/Qua:4300-4307 | RK Kakar, CR Quade "Microwave rotational spectrum and internal rotation in gauche ethyl alcohol" J. Chem. Phys. 72, 4300 (1980) | 10.1063/1.439723 |
| 1998Cou/Bou:5789 | Coussan, Bouteiller, Perchard, Zheng, Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy, J. Phys. Chem. A, Vol. 102, #29, pgs. 5789-5793 | 10.1021/jp9805961 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |