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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 | -153.923385 |
| Energy at 298.15K | -153.928430 |
| HF Energy | -153.450458 |
| Nuclear repulsion energy | 74.702074 |
| 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 | 3757 | 3612 | ||||
| 2 | A | 3155 | 3034 | ||||
| 3 | A | 3136 | 3016 | ||||
| 4 | A | 3106 | 2987 | ||||
| 5 | A | 3021 | 2905 | ||||
| 6 | A | 1542 | 1482 | ||||
| 7 | A | 1518 | 1459 | ||||
| 8 | A | 1493 | 1435 | ||||
| 9 | A | 1434 | 1378 | ||||
| 10 | A | 1318 | 1267 | ||||
| 11 | A | 1227 | 1180 | ||||
| 12 | A | 1092 | 1050 | ||||
| 13 | A | 1069 | 1028 | ||||
| 14 | A | 951 | 915 | ||||
| 15 | A | 677 | 651 | ||||
| 16 | A | 416 | 400 | ||||
| 17 | A | 378 | 364 | ||||
| 18 | A | 194 | 186 |
| A | B | C |
|---|---|---|
| 1.50142 | 0.31581 | 0.27643 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.518 | -0.114 |
| C2 | 1.226 | -0.167 | 0.013 |
| O3 | -1.165 | -0.345 | 0.026 |
| H4 | -0.223 | 1.525 | 0.292 |
| H5 | 1.276 | -1.019 | -0.677 |
| H6 | 2.041 | 0.526 | -0.227 |
| H7 | 1.394 | -0.556 | 1.031 |
| H8 | -1.983 | 0.179 | -0.021 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4894 | 1.3846 | 1.0937 | 2.1324 | 2.1345 | 2.1606 | 1.9246 | C2 | 1.4894 | 2.3972 | 2.2452 | 1.0975 | 1.0964 | 1.1031 | 3.2275 | O3 | 1.3846 | 2.3972 | 2.1098 | 2.6280 | 3.3313 | 2.7571 | 0.9723 | H4 | 1.0937 | 2.2452 | 2.1098 | 3.1079 | 2.5287 | 2.7370 | 2.2373 | H5 | 2.1324 | 1.0975 | 2.6280 | 3.1079 | 1.7818 | 1.7742 | 3.5334 | H6 | 2.1345 | 1.0964 | 3.3313 | 2.5287 | 1.7818 | 1.7813 | 4.0439 | H7 | 2.1606 | 1.1031 | 2.7571 | 2.7370 | 1.7742 | 1.7813 | 3.6124 | H8 | 1.9246 | 3.2275 | 0.9723 | 2.2373 | 3.5334 | 4.0439 | 3.6124 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.117 | C1 | C2 | H6 | 110.347 | |
| C1 | C2 | H7 | 112.032 | C1 | O3 | H8 | 108.215 | |
| C2 | C1 | O3 | 112.995 | C2 | C1 | H4 | 119.946 | |
| O3 | C1 | H4 | 116.218 | H5 | C2 | H6 | 108.614 | |
| H5 | C2 | H7 | 107.454 | H6 | C2 | H7 | 108.164 |