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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 | -115.604960 |
| Energy at 298.15K | |
| HF Energy | -115.493468 |
| Nuclear repulsion energy | 40.316126 |
| 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' | 3872 | 3872 | 16.46 | 74.68 | 0.29 | 0.45 |
| 2 | A' | 3177 | 3177 | 33.15 | 66.48 | 0.56 | 0.71 |
| 3 | A' | 3039 | 3039 | 59.35 | 118.56 | 0.05 | 0.10 |
| 4 | A' | 1552 | 1552 | 3.73 | 18.99 | 0.74 | 0.85 |
| 5 | A' | 1520 | 1520 | 8.02 | 8.03 | 0.67 | 0.80 |
| 6 | A' | 1400 | 1400 | 27.22 | 4.21 | 0.75 | 0.86 |
| 7 | A' | 1105 | 1105 | 3.60 | 7.51 | 0.44 | 0.61 |
| 8 | A' | 1073 | 1073 | 118.22 | 0.89 | 0.50 | 0.66 |
| 9 | A" | 3094 | 3094 | 77.53 | 64.19 | 0.75 | 0.86 |
| 10 | A" | 1536 | 1536 | 1.41 | 20.32 | 0.75 | 0.86 |
| 11 | A" | 1195 | 1195 | 0.83 | 7.61 | 0.75 | 0.86 |
| 12 | A" | 340 | 340 | 126.95 | 3.93 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.28149 | 0.82853 | 0.79905 |
Point Group is Cs