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 |
---|---|---|---|---|
2 | 1 | yes | C2V | 3B1 |
hartrees | |
---|---|
Energy at 0K | -485.600626 |
Energy at 298.15K | -485.480925 |
HF Energy | -485.317468 |
Nuclear repulsion energy | 98.859138 |
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 | 904 | 904 | ||||
2 | A1 | 287 | 287 | ||||
3 | B2 | 1054 | 1054 |
A | B | C |
---|---|---|
1.39191 | 0.24258 | 0.20658 |
Point Group is C2v