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 | -93.207246 |
Energy at 298.15K | -93.207123 |
HF Energy | -92.880279 |
Nuclear repulsion energy | 24.005538 |
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 | 3855 | 3656 | 251.55 | |||
2 | Σ | 2029 | 1925 | 22.29 | |||
3 | Π | 527 | 500 | 148.64 | |||
3 | Π | 527 | 500 | 148.64 |
B |
---|
1.49126 |
Point Group is C∞v