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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 | -115.462952 |
| Energy at 298.15K | |
| HF Energy | -115.061015 |
| Nuclear repulsion energy | 39.921213 |
| 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' | 3821 | 3821 | ||||
| 2 | A' | 3125 | 3125 | ||||
| 3 | A' | 3003 | 3003 | ||||
| 4 | A' | 1493 | 1493 | ||||
| 5 | A' | 1456 | 1456 | ||||
| 6 | A' | 1372 | 1372 | ||||
| 7 | A' | 1068 | 1068 | ||||
| 8 | A' | 1041 | 1041 | ||||
| 9 | A" | 3067 | 3067 | ||||
| 10 | A" | 1479 | 1479 | ||||
| 11 | A" | 1162 | 1162 | ||||
| 12 | A" | 292 | 292 |
| A | B | C |
|---|---|---|
| 4.18746 | 0.81129 | 0.78309 |
Point Group is Cs