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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 | -115.632263 |
| Energy at 298.15K | |
| HF Energy | -115.632263 |
| Nuclear repulsion energy | 40.059919 |
| 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' | 3732 | 3687 | 20.13 | 78.35 | 0.24 | 0.38 |
| 2 | A' | 3046 | 3009 | 25.50 | 71.76 | 0.50 | 0.67 |
| 3 | A' | 2918 | 2882 | 64.87 | 167.61 | 0.04 | 0.08 |
| 4 | A' | 1457 | 1440 | 4.00 | 11.55 | 0.72 | 0.84 |
| 5 | A' | 1426 | 1408 | 3.59 | 3.62 | 0.43 | 0.60 |
| 6 | A' | 1335 | 1319 | 21.94 | 1.92 | 0.72 | 0.84 |
| 7 | A' | 1055 | 1042 | 1.61 | 6.39 | 0.38 | 0.56 |
| 8 | A' | 1013 | 1001 | 113.04 | 0.57 | 0.59 | 0.74 |
| 9 | A" | 2965 | 2929 | 62.66 | 74.91 | 0.75 | 0.86 |
| 10 | A" | 1440 | 1422 | 1.99 | 13.24 | 0.75 | 0.86 |
| 11 | A" | 1128 | 1115 | 0.11 | 4.77 | 0.75 | 0.86 |
| 12 | A" | 292 | 288 | 108.38 | 2.16 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.21756 | 0.81852 | 0.78973 |
Point Group is Cs