| |
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 | -115.594528 |
| Energy at 298.15K | |
| HF Energy | -115.094943 |
| Nuclear repulsion energy | 40.349137 |
| 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' | 3869 | 3869 | ||||
| 2 | A' | 3134 | 3134 | ||||
| 3 | A' | 3016 | 3016 | ||||
| 4 | A' | 1524 | 1524 | ||||
| 5 | A' | 1492 | 1492 | ||||
| 6 | A' | 1391 | 1391 | ||||
| 7 | A' | 1094 | 1094 | ||||
| 8 | A' | 1064 | 1064 | ||||
| 9 | A" | 3071 | 3071 | ||||
| 10 | A" | 1510 | 1510 | ||||
| 11 | A" | 1183 | 1183 | ||||
| 12 | A" | 297 | 297 |
| A | B | C |
|---|---|---|
| 4.29903 | 0.82789 | 0.79898 |
Point Group is Cs