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 | -225.153606 |
Energy at 298.15K | -225.154578 |
HF Energy | -224.343690 |
Nuclear repulsion energy | 68.657953 |
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 | 1147 | 1112 | ||||
2 | A1 | 714 | 692 | ||||
3 | B2 | 1038 | 1007 |
A | B | C |
---|---|---|
3.56450 | 0.44513 | 0.39571 |