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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.341486 |
| Energy at 298.15K | |
| HF Energy | -152.864618 |
| Nuclear repulsion energy | 74.780529 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3123 | 2996 | ||||
| 2 | A1 | 1578 | 1514 | ||||
| 3 | A1 | 1311 | 1257 | ||||
| 4 | A1 | 1176 | 1128 | ||||
| 5 | A1 | 905 | 868 | ||||
| 6 | A2 | 3197 | 3067 | ||||
| 7 | A2 | 1197 | 1149 | ||||
| 8 | A2 | 1052 | 1009 | ||||
| 9 | B1 | 3212 | 3081 | ||||
| 10 | B1 | 1175 | 1127 | ||||
| 11 | B1 | 829 | 795 | ||||
| 12 | B2 | 3114 | 2987 | ||||
| 13 | B2 | 1539 | 1476 | ||||
| 14 | B2 | 1154 | 1107 | ||||
| 15 | B2 | 855 | 820 |
| A | B | C |
|---|---|---|
| 0.84235 | 0.73320 | 0.46645 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.862 |
| C2 | 0.000 | 0.736 | -0.376 |
| C3 | 0.000 | -0.736 | -0.376 |
| H4 | 0.923 | 1.276 | -0.597 |
| H5 | -0.923 | 1.276 | -0.597 |
| H6 | -0.923 | -1.276 | -0.597 |
| H7 | 0.923 | -1.276 | -0.597 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4399 | 1.4399 | 2.1466 | 2.1466 | 2.1466 | 2.1466 | C2 | 1.4399 | 1.4716 | 1.0919 | 1.0919 | 2.2245 | 2.2245 | C3 | 1.4399 | 1.4716 | 2.2245 | 2.2245 | 1.0919 | 1.0919 | H4 | 2.1466 | 1.0919 | 2.2245 | 1.8454 | 3.1497 | 2.5525 | H5 | 2.1466 | 1.0919 | 2.2245 | 1.8454 | 2.5525 | 3.1497 | H6 | 2.1466 | 2.2245 | 1.0919 | 3.1497 | 2.5525 | 1.8454 | H7 | 2.1466 | 2.2245 | 1.0919 | 2.5525 | 3.1497 | 1.8454 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.269 | O1 | C2 | H4 | 115.268 | |
| O1 | C2 | H5 | 115.268 | O1 | C3 | C2 | 59.269 | |
| O1 | C3 | H6 | 115.268 | O1 | C3 | H7 | 115.268 | |
| C2 | O1 | C3 | 61.462 | C2 | C3 | H6 | 119.667 | |
| C2 | C3 | H7 | 119.667 | C3 | C2 | H4 | 119.667 | |
| C3 | C2 | H5 | 119.667 | H4 | C2 | H5 | 115.350 | |
| H6 | C3 | H7 | 115.350 |
Electronic state