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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -139.360301 |
| Energy at 298.15K | |
| HF Energy | -139.033781 |
| Nuclear repulsion energy | 37.287230 |
| 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 | 3115 | 2959 | 25.76 | |||
| 2 | A1 | 1539 | 1461 | 8.02 | |||
| 3 | A1 | 1120 | 1064 | 87.84 | |||
| 4 | E | 3205 | 3044 | 43.23 | |||
| 4 | E | 3205 | 3044 | 43.23 | |||
| 5 | E | 1546 | 1468 | 1.55 | |||
| 5 | E | 1546 | 1468 | 1.55 | |||
| 6 | E | 1212 | 1151 | 0.99 | |||
| 6 | E | 1212 | 1151 | 0.99 |
Point Group is C3v