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 | -531.808314 |
Energy at 298.15K | -531.809386 |
Nuclear repulsion energy | 47.772559 |
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' | 3278 | 3224 | 15.86 | |||
2 | A' | 1219 | 1199 | 49.49 | |||
3 | A' | 705 | 693 | 0.98 |
A | B | C |
---|---|---|
17.93855 | 0.43977 | 0.42925 |