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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 | -115.468652 |
| Energy at 298.15K | |
| HF Energy | -115.074544 |
| Nuclear repulsion energy | 40.247485 |
| 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' | 3897 | 3760 | ||||
| 2 | A' | 3129 | 3019 | ||||
| 3 | A' | 3002 | 2897 | ||||
| 4 | A' | 1524 | 1470 | ||||
| 5 | A' | 1506 | 1453 | ||||
| 6 | A' | 1407 | 1357 | ||||
| 7 | A' | 1102 | 1063 | ||||
| 8 | A' | 1080 | 1042 | ||||
| 9 | A" | 3055 | 2947 | ||||
| 10 | A" | 1505 | 1452 | ||||
| 11 | A" | 1186 | 1144 | ||||
| 12 | A" | 340 | 328 |
| A | B | C |
|---|---|---|
| 4.23875 | 0.82624 | 0.79699 |
Point Group is Cs