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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 | -115.425559 |
| Energy at 298.15K | |
| HF Energy | -115.048237 |
| Nuclear repulsion energy | 40.112486 |
| 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' | 3840 | 3683 | ||||
| 2 | A' | 3140 | 3011 | ||||
| 3 | A' | 3004 | 2881 | ||||
| 4 | A' | 1509 | 1447 | ||||
| 5 | A' | 1485 | 1424 | ||||
| 6 | A' | 1406 | 1348 | ||||
| 7 | A' | 1099 | 1054 | ||||
| 8 | A' | 1073 | 1029 | ||||
| 9 | A" | 3061 | 2936 | ||||
| 10 | A" | 1492 | 1431 | ||||
| 11 | A" | 1172 | 1124 | ||||
| 12 | A" | 349 | 334 |
| A | B | C |
|---|---|---|
| 4.18302 | 0.82396 | 0.79419 |
Point Group is Cs