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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -7759.399971 |
Energy at 298.15K | |
HF Energy | -7759.399971 |
Nuclear repulsion energy | 784.953924 |
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 | 316 | 303 | 1.25 | 15.93 | 0.04 | 0.08 |
2 | A1 | 237 | 227 | 1.75 | 0.79 | 0.75 | 0.86 |
3 | E | 786 | 755 | 151.72 | 0.47 | 0.75 | 0.86 |
3 | E | 786 | 755 | 151.74 | 0.47 | 0.75 | 0.86 |
4 | E | 163 | 156 | 0.00 | 3.71 | 0.75 | 0.86 |
4 | E | 163 | 156 | 0.00 | 3.71 | 0.75 | 0.86 |