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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 | -132.307967 |
| Energy at 298.15K | -132.310991 |
| HF Energy | -131.835495 |
| Nuclear repulsion energy | 63.280434 |
| 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' | 3242 | 3242 | ||||
| 2 | A' | 3130 | 3130 | ||||
| 3 | A' | 1702 | 1702 | ||||
| 4 | A' | 1542 | 1542 | ||||
| 5 | A' | 1321 | 1321 | ||||
| 6 | A' | 1059 | 1059 | ||||
| 7 | A' | 1015 | 1015 | ||||
| 8 | A' | 684 | 684 | ||||
| 9 | A" | 3218 | 3218 | ||||
| 10 | A" | 1129 | 1129 | ||||
| 11 | A" | 991 | 991 | ||||
| 12 | A" | 762 | 762 |
| A | B | C |
|---|---|---|
| 1.16640 | 0.73804 | 0.49799 |
Point Group is Cs