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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 | -139.556527 |
| Energy at 298.15K | |
| HF Energy | -139.096921 |
| 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 | 3053 | 2918 | 30.32 | |||
| 2 | A1 | 1514 | 1447 | 1.98 | |||
| 3 | A1 | 1079 | 1031 | 107.24 | |||
| 4 | E | 3138 | 3000 | 26.90 | |||
| 4 | E | 3138 | 3000 | 26.90 | |||
| 5 | E | 1528 | 1460 | 4.47 | |||
| 5 | E | 1528 | 1460 | 4.47 | |||
| 6 | E | 1214 | 1161 | 1.72 | |||
| 6 | E | 1214 | 1161 | 1.72 |
Point Group is C3v