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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 | -115.100699 |
| Energy at 298.15K | |
| HF Energy | -115.100699 |
| Nuclear repulsion energy | 40.870996 |
| 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 | 56.65 | |||
| 2 | A' | 3247 | 3247 | 40.32 | |||
| 3 | A' | 3142 | 3142 | 68.48 | |||
| 4 | A' | 1630 | 1630 | 5.00 | |||
| 5 | A' | 1608 | 1608 | 5.73 | |||
| 6 | A' | 1478 | 1478 | 37.69 | |||
| 7 | A' | 1169 | 1169 | 75.22 | |||
| 8 | A' | 1153 | 1153 | 72.00 | |||
| 9 | A" | 3185 | 3185 | 73.23 | |||
| 10 | A" | 1621 | 1621 | 2.90 | |||
| 11 | A" | 1282 | 1282 | 2.47 | |||
| 12 | A" | 311 | 311 | 120.72 |
| A | B | C |
|---|---|---|
| 4.40552 | 0.84934 | 0.82095 |
Point Group is Cs