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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 | -115.009000 |
| Energy at 298.15K | |
| HF Energy | -115.009000 |
| Nuclear repulsion energy | 39.248882 |
| 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' | 3389 | 3389 | 3.29 | 89.75 | 0.30 | 0.47 |
| 2 | A' | 3070 | 3070 | 33.55 | 75.01 | 0.47 | 0.64 |
| 3 | A' | 2914 | 2914 | 66.09 | 119.29 | 0.08 | 0.15 |
| 4 | A' | 1555 | 1555 | 5.04 | 26.71 | 0.74 | 0.85 |
| 5 | A' | 1495 | 1495 | 4.07 | 10.73 | 0.62 | 0.76 |
| 6 | A' | 1381 | 1381 | 19.89 | 7.39 | 0.74 | 0.85 |
| 7 | A' | 1064 | 1064 | 20.35 | 6.34 | 0.52 | 0.68 |
| 8 | A' | 952 | 952 | 72.29 | 2.30 | 0.39 | 0.57 |
| 9 | A" | 2946 | 2946 | 109.96 | 73.70 | 0.75 | 0.86 |
| 10 | A" | 1533 | 1533 | 2.56 | 28.38 | 0.75 | 0.86 |
| 11 | A" | 1129 | 1129 | 0.15 | 12.63 | 0.75 | 0.86 |
| 12 | A" | 387 | 387 | 136.49 | 7.89 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.14739 | 0.78008 | 0.75137 |
Point Group is Cs