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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 | -132.342192 |
| Energy at 298.15K | -132.345222 |
| HF Energy | -131.845085 |
| Nuclear repulsion energy | 63.320142 |
| 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' | 3286 | 3286 | ||||
| 2 | A' | 3171 | 3171 | ||||
| 3 | A' | 1697 | 1697 | ||||
| 4 | A' | 1550 | 1550 | ||||
| 5 | A' | 1318 | 1318 | ||||
| 6 | A' | 1067 | 1067 | ||||
| 7 | A' | 1019 | 1019 | ||||
| 8 | A' | 670 | 670 | ||||
| 9 | A" | 3266 | 3266 | ||||
| 10 | A" | 1128 | 1128 | ||||
| 11 | A" | 990 | 990 | ||||
| 12 | A" | 767 | 767 |
| A | B | C |
|---|---|---|
| 1.16863 | 0.73808 | 0.49796 |
Point Group is Cs