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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 | -115.678770 |
| Energy at 298.15K | |
| HF Energy | -115.678770 |
| Nuclear repulsion energy | 40.101509 |
| 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' | 3700 | 3700 | 4.43 | 78.05 | 0.32 | 0.48 |
| 2 | A' | 3061 | 3061 | 44.91 | 79.13 | 0.51 | 0.68 |
| 3 | A' | 2912 | 2912 | 84.47 | 143.72 | 0.07 | 0.13 |
| 4 | A' | 1498 | 1498 | 3.81 | 17.22 | 0.71 | 0.83 |
| 5 | A' | 1471 | 1471 | 6.61 | 7.63 | 0.65 | 0.79 |
| 6 | A' | 1375 | 1375 | 26.01 | 3.15 | 0.74 | 0.85 |
| 7 | A' | 1071 | 1071 | 12.55 | 4.75 | 0.48 | 0.65 |
| 8 | A' | 1023 | 1023 | 111.33 | 2.61 | 0.52 | 0.69 |
| 9 | A" | 2953 | 2953 | 108.49 | 85.96 | 0.75 | 0.86 |
| 10 | A" | 1481 | 1481 | 2.20 | 17.13 | 0.75 | 0.86 |
| 11 | A" | 1153 | 1153 | 0.26 | 6.76 | 0.75 | 0.86 |
| 12 | A" | 356 | 356 | 138.00 | 3.65 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.22591 | 0.82007 | 0.79118 |
Point Group is Cs