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 | -488.925560 |
Energy at 298.15K | |
HF Energy | -488.925560 |
Nuclear repulsion energy | 96.607857 |
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 | 804 | 799 | 88.59 | 5.61 | 0.40 | 0.57 |
2 | A1 | 299 | 298 | 13.12 | 0.72 | 0.54 | 0.70 |
3 | B2 | 829 | 824 | 109.96 | 6.36 | 0.75 | 0.86 |