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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 | -23.982923 |
| Energy at 298.15K | |
| HF Energy | -23.982923 |
| Nuclear repulsion energy | 24.807959 |
| 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' | 3803 | 3803 | 6.33 | 94.16 | 0.29 | 0.45 |
| 2 | A' | 3192 | 3192 | 55.10 | 80.30 | 0.57 | 0.72 |
| 3 | A' | 3033 | 3033 | 93.56 | 158.50 | 0.05 | 0.09 |
| 4 | A' | 1523 | 1523 | 7.15 | 20.69 | 0.75 | 0.86 |
| 5 | A' | 1500 | 1500 | 2.59 | 8.06 | 0.70 | 0.82 |
| 6 | A' | 1341 | 1341 | 18.10 | 8.36 | 0.71 | 0.83 |
| 7 | A' | 1070 | 1070 | 4.68 | 12.84 | 0.44 | 0.61 |
| 8 | A' | 1027 | 1027 | 126.54 | 9.12 | 0.25 | 0.40 |
| 9 | A" | 3112 | 3112 | 126.07 | 69.67 | 0.75 | 0.86 |
| 10 | A" | 1516 | 1516 | 4.87 | 22.91 | 0.75 | 0.86 |
| 11 | A" | 1161 | 1161 | 0.00 | 11.63 | 0.75 | 0.86 |
| 12 | A" | 343 | 343 | 194.17 | 6.51 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.20839 | 0.78824 | 0.76225 |
Point Group is Cs