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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 | -24.017124 |
| Energy at 298.15K | |
| HF Energy | -24.017124 |
| Nuclear repulsion energy | 25.100852 |
| 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' | 3902 | 3902 | 14.44 | 75.16 | 0.30 | 0.46 |
| 2 | A' | 3159 | 3159 | 57.54 | 81.30 | 0.53 | 0.70 |
| 3 | A' | 3028 | 3028 | 91.88 | 151.79 | 0.05 | 0.10 |
| 4 | A' | 1519 | 1519 | 5.66 | 18.04 | 0.75 | 0.86 |
| 5 | A' | 1498 | 1498 | 7.68 | 8.29 | 0.71 | 0.83 |
| 6 | A' | 1377 | 1377 | 29.17 | 5.01 | 0.73 | 0.84 |
| 7 | A' | 1097 | 1097 | 43.24 | 12.69 | 0.40 | 0.57 |
| 8 | A' | 1074 | 1074 | 88.64 | 0.50 | 0.74 | 0.85 |
| 9 | A" | 3079 | 3079 | 117.09 | 72.77 | 0.75 | 0.86 |
| 10 | A" | 1505 | 1505 | 2.14 | 19.49 | 0.75 | 0.86 |
| 11 | A" | 1178 | 1178 | 0.22 | 8.28 | 0.75 | 0.86 |
| 12 | A" | 347 | 347 | 144.45 | 3.72 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.19409 | 0.81791 | 0.78925 |
Point Group is Cs