| |
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 | -115.483820 |
| Energy at 298.15K | |
| HF Energy | -115.053652 |
| Nuclear repulsion energy | 40.323395 |
| 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' | 3887 | 3887 | ||||
| 2 | A' | 3160 | 3160 | ||||
| 3 | A' | 3035 | 3035 | ||||
| 4 | A' | 1540 | 1540 | ||||
| 5 | A' | 1508 | 1508 | ||||
| 6 | A' | 1411 | 1411 | ||||
| 7 | A' | 1106 | 1106 | ||||
| 8 | A' | 1074 | 1074 | ||||
| 9 | A" | 3092 | 3092 | ||||
| 10 | A" | 1525 | 1525 | ||||
| 11 | A" | 1191 | 1191 | ||||
| 12 | A" | 327 | 327 |
| A | B | C |
|---|---|---|
| 4.26602 | 0.82924 | 0.79972 |
Point Group is Cs