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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 | -115.746512 |
| Energy at 298.15K | |
| HF Energy | -115.746512 |
| Nuclear repulsion energy | 40.264089 |
| 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' | 3790 | 3663 | 7.91 | 77.08 | 0.32 | 0.49 |
| 2 | A' | 3117 | 3012 | 38.46 | 77.38 | 0.51 | 0.68 |
| 3 | A' | 2981 | 2880 | 71.29 | 135.69 | 0.07 | 0.13 |
| 4 | A' | 1527 | 1476 | 4.04 | 16.11 | 0.72 | 0.84 |
| 5 | A' | 1500 | 1450 | 5.28 | 6.73 | 0.67 | 0.80 |
| 6 | A' | 1396 | 1349 | 29.69 | 3.18 | 0.74 | 0.85 |
| 7 | A' | 1088 | 1051 | 8.67 | 5.18 | 0.49 | 0.66 |
| 8 | A' | 1058 | 1023 | 117.04 | 2.77 | 0.48 | 0.65 |
| 9 | A" | 3022 | 2920 | 92.66 | 78.96 | 0.75 | 0.86 |
| 10 | A" | 1512 | 1461 | 2.94 | 16.31 | 0.75 | 0.86 |
| 11 | A" | 1176 | 1136 | 0.46 | 6.14 | 0.75 | 0.86 |
| 12 | A" | 353 | 341 | 142.87 | 3.54 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.27163 | 0.82599 | 0.79722 |
Point Group is Cs