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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 | -115.549098 |
| Energy at 298.15K | |
| HF Energy | -115.088544 |
| Nuclear repulsion energy | 40.267062 |
| 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' | 3871 | 3653 | ||||
| 2 | A' | 3142 | 2965 | ||||
| 3 | A' | 3019 | 2849 | ||||
| 4 | A' | 1525 | 1439 | ||||
| 5 | A' | 1489 | 1405 | ||||
| 6 | A' | 1376 | 1299 | ||||
| 7 | A' | 1084 | 1023 | ||||
| 8 | A' | 1056 | 997 | ||||
| 9 | A" | 3081 | 2908 | ||||
| 10 | A" | 1515 | 1430 | ||||
| 11 | A" | 1181 | 1115 | ||||
| 12 | A" | 288 | 272 |
| A | B | C |
|---|---|---|
| 4.27676 | 0.82485 | 0.79616 |
Point Group is Cs