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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 |
|---|---|---|---|---|
| 2 | 1 | yes | C2V | 3B1 |
| hartrees | |
|---|---|
| Energy at 0K | -488.365568 |
| Energy at 298.15K | -488.245781 |
| HF Energy | -487.894631 |
| Nuclear repulsion energy | 97.734904 |
| 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 | 807 | 807 | ||||
| 2 | A1 | 258 | 258 | ||||
| 3 | B2 | 924 | 924 |
| A | B | C |
|---|---|---|
| 1.34738 | 0.23784 | 0.20216 |
Point Group is C2v