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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -115.682746 |
| Energy at 298.15K | |
| HF Energy | -115.544866 |
| Nuclear repulsion energy | 40.336326 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3866 | 3866 | 30.19 | 70.69 | 0.23 | 0.38 |
| 2 | A' | 3148 | 3148 | 26.36 | 66.25 | 0.52 | 0.69 |
| 3 | A' | 3026 | 3026 | 58.08 | 155.61 | 0.04 | 0.07 |
| 4 | A' | 1526 | 1526 | 3.98 | 9.85 | 0.73 | 0.85 |
| 5 | A' | 1494 | 1494 | 4.35 | 2.43 | 0.46 | 0.63 |
| 6 | A' | 1382 | 1382 | 24.03 | 2.03 | 0.75 | 0.86 |
| 7 | A' | 1090 | 1090 | 0.80 | 5.76 | 0.37 | 0.54 |
| 8 | A' | 1054 | 1054 | 118.89 | 2.39 | 0.36 | 0.53 |
| 9 | A" | 3079 | 3079 | 57.77 | 64.75 | 0.75 | 0.86 |
| 10 | A" | 1512 | 1512 | 2.10 | 11.10 | 0.75 | 0.86 |
| 11 | A" | 1182 | 1182 | 0.56 | 4.07 | 0.75 | 0.86 |
| 12 | A" | 297 | 297 | 113.14 | 1.84 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.30337 | 0.82710 | 0.79839 |
Point Group is Cs