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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 | -115.564813 |
| Energy at 298.15K | |
| HF Energy | -115.091864 |
| Nuclear repulsion energy | 40.179316 |
| 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' | 3830 | 3830 | ||||
| 2 | A' | 3136 | 3136 | ||||
| 3 | A' | 3014 | 3014 | ||||
| 4 | A' | 1521 | 1521 | ||||
| 5 | A' | 1480 | 1480 | ||||
| 6 | A' | 1373 | 1373 | ||||
| 7 | A' | 1078 | 1078 | ||||
| 8 | A' | 1045 | 1045 | ||||
| 9 | A" | 3078 | 3078 | ||||
| 10 | A" | 1511 | 1511 | ||||
| 11 | A" | 1173 | 1173 | ||||
| 12 | A" | 286 | 286 |
| A | B | C |
|---|---|---|
| 4.26199 | 0.82077 | 0.79203 |
Point Group is Cs