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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 | -139.557667 |
| Energy at 298.15K | |
| HF Energy | -139.097175 |
| 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 | 3054 | 3054 | 30.10 | |||
| 2 | A1 | 1512 | 1512 | 2.00 | |||
| 3 | A1 | 1079 | 1079 | 107.31 | |||
| 4 | E | 3139 | 3139 | 26.87 | |||
| 4 | E | 3139 | 3139 | 26.87 | |||
| 5 | E | 1526 | 1526 | 4.44 | |||
| 5 | E | 1526 | 1526 | 4.44 | |||
| 6 | E | 1215 | 1215 | 1.70 | |||
| 6 | E | 1215 | 1215 | 1.70 |
Point Group is C3v