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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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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.887514 |
| Energy at 298.15K | -153.892554 |
| HF Energy | -153.435566 |
| Nuclear repulsion energy | 77.019734 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3282 | 3125 | 23.77 | |||
| 2 | A | 3180 | 3029 | 23.76 | |||
| 3 | A | 3135 | 2985 | 24.55 | |||
| 4 | A | 3116 | 2968 | 49.09 | |||
| 5 | A | 3047 | 2902 | 42.74 | |||
| 6 | A | 1551 | 1477 | 9.13 | |||
| 7 | A | 1539 | 1465 | 6.41 | |||
| 8 | A | 1533 | 1460 | 0.81 | |||
| 9 | A | 1495 | 1423 | 8.23 | |||
| 10 | A | 1305 | 1243 | 128.82 | |||
| 11 | A | 1280 | 1219 | 33.63 | |||
| 12 | A | 1196 | 1139 | 1.82 | |||
| 13 | A | 1157 | 1102 | 6.12 | |||
| 14 | A | 990 | 943 | 27.80 | |||
| 15 | A | 756 | 720 | 31.14 | |||
| 16 | A | 442 | 421 | 3.94 | |||
| 17 | A | 302 | 288 | 11.15 | |||
| 18 | A | 181 | 173 | 1.75 |
| A | B | C |
|---|---|---|
| 1.53603 | 0.35628 | 0.30841 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.089 | -0.552 | -0.051 |
| C2 | -1.136 | 0.173 | 0.018 |
| C3 | 1.200 | 0.235 | 0.085 |
| H4 | -1.938 | -0.550 | -0.146 |
| H5 | -1.255 | 0.644 | 1.003 |
| H6 | -1.174 | 0.948 | -0.762 |
| H7 | 2.123 | -0.328 | -0.015 |
| H8 | 1.144 | 1.256 | -0.295 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4250 | 1.3686 | 2.0291 | 2.0848 | 2.0860 | 2.0471 | 2.1078 | C2 | 1.4250 | 2.3379 | 1.0928 | 1.0978 | 1.0998 | 3.2975 | 2.5430 | C3 | 1.3686 | 2.3379 | 3.2433 | 2.6531 | 2.6201 | 1.0854 | 1.0914 | H4 | 2.0291 | 1.0928 | 3.2433 | 1.7922 | 1.7909 | 4.0695 | 3.5753 | H5 | 2.0848 | 1.0978 | 2.6531 | 1.7922 | 1.7923 | 3.6597 | 2.7954 | H6 | 2.0860 | 1.0998 | 2.6201 | 1.7909 | 1.7923 | 3.6137 | 2.3845 | H7 | 2.0471 | 3.2975 | 1.0854 | 4.0695 | 3.6597 | 3.6137 | 1.8833 | H8 | 2.1078 | 2.5430 | 1.0914 | 3.5753 | 2.7954 | 2.3845 | 1.8833 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.647 | O1 | C2 | H5 | 110.788 | |
| O1 | C2 | H6 | 110.764 | O1 | C3 | H7 | 112.547 | |
| O1 | C3 | H8 | 117.476 | C2 | O1 | C3 | 113.603 | |
| H4 | C2 | H5 | 109.791 | H4 | C2 | H6 | 109.529 | |
| H5 | C2 | H6 | 109.285 | H7 | C3 | H8 | 119.798 |