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 | C*V | 1Σ+ |
hartrees | |
---|---|
Energy at 0K | -38.757278 |
Energy at 298.15K | -38.757291 |
HF Energy | -38.453619 |
Nuclear repulsion energy | 15.478371 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 781 | 742 | 18.05 |
B |
---|
0.48796 |
Point Group is C∞v