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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 | -115.599383 |
| Energy at 298.15K | |
| HF Energy | -115.092337 |
| Nuclear repulsion energy | 40.335437 |
| 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' | 3859 | 3859 | ||||
| 2 | A' | 3126 | 3126 | ||||
| 3 | A' | 3028 | 3028 | ||||
| 4 | A' | 1533 | 1533 | ||||
| 5 | A' | 1491 | 1491 | ||||
| 6 | A' | 1384 | 1384 | ||||
| 7 | A' | 1090 | 1090 | ||||
| 8 | A' | 1061 | 1061 | ||||
| 9 | A" | 3071 | 3071 | ||||
| 10 | A" | 1523 | 1523 | ||||
| 11 | A" | 1188 | 1188 | ||||
| 12 | A" | 285 | 285 |
| A | B | C |
|---|---|---|
| 4.28526 | 0.82799 | 0.79908 |
Point Group is Cs