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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.853817 |
| Energy at 298.15K | |
| HF Energy | -153.435063 |
| Nuclear repulsion energy | 74.615128 |
| 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 | 3757 | ||||
| 2 | A' | 3246 | 3246 | ||||
| 3 | A' | 3066 | 3066 | ||||
| 4 | A' | 1590 | 1590 | ||||
| 5 | A' | 1540 | 1540 | ||||
| 6 | A' | 1478 | 1478 | ||||
| 7 | A' | 1268 | 1268 | ||||
| 8 | A' | 1095 | 1095 | ||||
| 9 | A' | 1026 | 1026 | ||||
| 10 | A' | 622 | 622 | ||||
| 11 | A' | 382 | 382 | ||||
| 12 | A" | 3359 | 3359 | ||||
| 13 | A" | 3112 | 3112 | ||||
| 14 | A" | 1327 | 1327 | ||||
| 15 | A" | 1207 | 1207 | ||||
| 16 | A" | 835 | 835 | ||||
| 17 | A" | 291 | 291 | ||||
| 18 | A" | 61i | 61i |
| A | B | C |
|---|---|---|
| 1.24289 | 0.32954 | 0.29023 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.107 | -0.378 | 0.000 |
| C2 | 0.000 | 0.543 | 0.000 |
| C3 | 1.260 | -0.246 | 0.000 |
| H4 | -1.920 | 0.157 | 0.000 |
| H5 | -0.039 | 1.190 | 0.887 |
| H6 | -0.039 | 1.190 | -0.887 |
| H7 | 1.647 | -0.649 | -0.926 |
| H8 | 1.647 | -0.649 | 0.926 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4407 | 2.3716 | 0.9729 | 2.0947 | 2.0947 | 2.9191 | 2.9191 | C2 | 1.4407 | 1.4871 | 1.9583 | 1.0986 | 1.0986 | 2.2347 | 2.2347 | C3 | 2.3716 | 1.4871 | 3.2057 | 2.1302 | 2.1302 | 1.0819 | 1.0819 | H4 | 0.9729 | 1.9583 | 3.2057 | 2.3219 | 2.3219 | 3.7727 | 3.7727 | H5 | 2.0947 | 1.0986 | 2.1302 | 2.3219 | 1.7748 | 3.0848 | 2.4955 | H6 | 2.0947 | 1.0986 | 2.1302 | 2.3219 | 1.7748 | 2.4955 | 3.0848 | H7 | 2.9191 | 2.2347 | 1.0819 | 3.7727 | 3.0848 | 2.4955 | 1.8529 | H8 | 2.9191 | 2.2347 | 1.0819 | 3.7727 | 2.4955 | 3.0848 | 1.8529 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.183 | O1 | C2 | H5 | 110.428 | |
| O1 | C2 | H6 | 110.428 | C2 | O1 | H4 | 106.856 | |
| C2 | C3 | H7 | 120.060 | C2 | C3 | H8 | 120.060 | |
| C3 | C2 | H5 | 110.030 | C3 | C2 | H6 | 110.030 | |
| H5 | C2 | H6 | 107.748 | H7 | C3 | H8 | 117.803 |