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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 | -115.532901 |
| Energy at 298.15K | |
| HF Energy | -115.089008 |
| Nuclear repulsion energy | 40.421634 |
| 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' | 3928 | 3704 | 33.40 | |||
| 2 | A' | 3152 | 2973 | 24.57 | |||
| 3 | A' | 3037 | 2864 | 54.44 | |||
| 4 | A' | 1539 | 1451 | 4.75 | |||
| 5 | A' | 1508 | 1423 | 4.06 | |||
| 6 | A' | 1396 | 1317 | 26.42 | |||
| 7 | A' | 1106 | 1043 | 16.85 | |||
| 8 | A' | 1082 | 1020 | 100.06 | |||
| 9 | A" | 3093 | 2917 | 48.63 | |||
| 10 | A" | 1528 | 1441 | 2.81 | |||
| 11 | A" | 1199 | 1131 | 0.88 | |||
| 12 | A" | 291 | 275 | 110.38 |
| A | B | C |
|---|---|---|
| 4.30049 | 0.83205 | 0.80326 |
Point Group is Cs