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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 | -115.540821 |
| Energy at 298.15K | |
| HF Energy | -115.095133 |
| Nuclear repulsion energy | 40.409456 |
| 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' | 3912 | 3912 | 30.12 | |||
| 2 | A' | 3153 | 3153 | 26.59 | |||
| 3 | A' | 3037 | 3037 | 51.82 | |||
| 4 | A' | 1537 | 1537 | 3.69 | |||
| 5 | A' | 1507 | 1507 | 4.56 | |||
| 6 | A' | 1405 | 1405 | 26.54 | |||
| 7 | A' | 1109 | 1109 | 7.13 | |||
| 8 | A' | 1081 | 1081 | 106.81 | |||
| 9 | A" | 3092 | 3092 | 54.24 | |||
| 10 | A" | 1522 | 1522 | 2.00 | |||
| 11 | A" | 1196 | 1196 | 0.98 | |||
| 12 | A" | 303 | 303 | 111.70 |
| A | B | C |
|---|---|---|
| 4.30109 | 0.83119 | 0.80218 |
Point Group is Cs