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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 | -132.353481 |
| Energy at 298.15K | -132.356470 |
| HF Energy | -131.852564 |
| Nuclear repulsion energy | 62.780755 |
| 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' | 3227 | 3130 | ||||
| 2 | A' | 3114 | 3021 | ||||
| 3 | A' | 1655 | 1605 | ||||
| 4 | A' | 1490 | 1446 | ||||
| 5 | A' | 1284 | 1246 | ||||
| 6 | A' | 1028 | 997 | ||||
| 7 | A' | 982 | 953 | ||||
| 8 | A' | 641 | 622 | ||||
| 9 | A" | 3213 | 3117 | ||||
| 10 | A" | 1085 | 1053 | ||||
| 11 | A" | 961 | 932 | ||||
| 12 | A" | 747 | 725 |
| A | B | C |
|---|---|---|
| 1.15211 | 0.72354 | 0.48972 |
Point Group is Cs