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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 | -153.911760 |
| Energy at 298.15K | -153.916803 |
| HF Energy | -153.450387 |
| Nuclear repulsion energy | 74.643867 |
| 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 | 3755 | 3586 | ||||
| 2 | A | 3154 | 3011 | ||||
| 3 | A | 3135 | 2993 | ||||
| 4 | A | 3106 | 2965 | ||||
| 5 | A | 3021 | 2884 | ||||
| 6 | A | 1541 | 1471 | ||||
| 7 | A | 1517 | 1449 | ||||
| 8 | A | 1491 | 1424 | ||||
| 9 | A | 1432 | 1367 | ||||
| 10 | A | 1318 | 1258 | ||||
| 11 | A | 1225 | 1170 | ||||
| 12 | A | 1092 | 1042 | ||||
| 13 | A | 1069 | 1020 | ||||
| 14 | A | 950 | 907 | ||||
| 15 | A | 679 | 648 | ||||
| 16 | A | 415 | 396 | ||||
| 17 | A | 377 | 360 | ||||
| 18 | A | 193 | 185 |
| A | B | C |
|---|---|---|
| 1.49884 | 0.31526 | 0.27595 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.091 | 0.518 | -0.114 |
| C2 | 1.227 | -0.168 | 0.013 |
| O3 | -1.166 | -0.345 | 0.026 |
| H4 | -0.223 | 1.525 | 0.293 |
| H5 | 1.277 | -1.021 | -0.677 |
| H6 | 2.042 | 0.525 | -0.228 |
| H7 | 1.395 | -0.555 | 1.032 |
| H8 | -1.983 | 0.179 | -0.020 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4911 | 1.3860 | 1.0941 | 2.1338 | 2.1358 | 2.1620 | 1.9253 | C2 | 1.4911 | 2.3995 | 2.2467 | 1.0978 | 1.0967 | 1.1034 | 3.2295 | O3 | 1.3860 | 2.3995 | 2.1111 | 2.6296 | 3.3337 | 2.7594 | 0.9725 | H4 | 1.0941 | 2.2467 | 2.1111 | 3.1096 | 2.5304 | 2.7373 | 2.2378 | H5 | 2.1338 | 1.0978 | 2.6296 | 3.1096 | 1.7826 | 1.7750 | 3.5352 | H6 | 2.1358 | 1.0967 | 3.3337 | 2.5304 | 1.7826 | 1.7819 | 4.0458 | H7 | 2.1620 | 1.1034 | 2.7594 | 2.7373 | 1.7750 | 1.7819 | 3.6141 | H8 | 1.9253 | 3.2295 | 0.9725 | 2.2378 | 3.5352 | 4.0458 | 3.6141 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.098 | C1 | C2 | H6 | 110.318 | |
| C1 | C2 | H7 | 112.018 | C1 | O3 | H8 | 108.153 | |
| C2 | C1 | O3 | 112.974 | C2 | C1 | H4 | 119.918 | |
| O3 | C1 | H4 | 116.192 | H5 | C2 | H6 | 108.639 | |
| H5 | C2 | H7 | 107.488 | H6 | C2 | H7 | 108.172 |