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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 | -115.062703 |
| Energy at 298.15K | |
| HF Energy | -115.062703 |
| Nuclear repulsion energy | 40.664438 |
| 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' | 4178 | 4178 | 55.52 | |||
| 2 | A' | 3266 | 3266 | 41.38 | |||
| 3 | A' | 3152 | 3152 | 69.86 | |||
| 4 | A' | 1604 | 1604 | 5.00 | |||
| 5 | A' | 1579 | 1579 | 6.33 | |||
| 6 | A' | 1474 | 1474 | 39.73 | |||
| 7 | A' | 1162 | 1162 | 88.35 | |||
| 8 | A' | 1145 | 1145 | 51.95 | |||
| 9 | A" | 3206 | 3206 | 73.81 | |||
| 10 | A" | 1594 | 1594 | 2.95 | |||
| 11 | A" | 1263 | 1263 | 2.17 | |||
| 12 | A" | 317 | 317 | 119.86 |
| A | B | C |
|---|---|---|
| 4.34325 | 0.84164 | 0.81346 |
Point Group is Cs