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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 | -115.537518 |
| Energy at 298.15K | |
| HF Energy | -115.095329 |
| Nuclear repulsion energy | 40.485157 |
| 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' | 3958 | 3958 | 35.16 | |||
| 2 | A' | 3178 | 3178 | 25.18 | |||
| 3 | A' | 3061 | 3061 | 49.97 | |||
| 4 | A' | 1541 | 1541 | 3.96 | |||
| 5 | A' | 1512 | 1512 | 4.17 | |||
| 6 | A' | 1411 | 1411 | 27.98 | |||
| 7 | A' | 1120 | 1120 | 19.74 | |||
| 8 | A' | 1089 | 1089 | 94.53 | |||
| 9 | A" | 3118 | 3118 | 51.94 | |||
| 10 | A" | 1527 | 1527 | 2.32 | |||
| 11 | A" | 1201 | 1201 | 0.98 | |||
| 12 | A" | 304 | 304 | 113.19 |
| A | B | C |
|---|---|---|
| 4.31938 | 0.83411 | 0.80513 |
Point Group is Cs