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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -302.254509 |
Energy at 298.15K | -302.256415 |
HF Energy | -301.656355 |
Nuclear repulsion energy | 113.972078 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1071 | 1038 | ||||
2 | A1 | 719 | 697 | ||||
3 | A1 | 481 | 466 | ||||
4 | B1 | 615 | 596 | ||||
5 | B2 | 1603 | 1555 | ||||
6 | B2 | 439 | 426 |