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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7777.095815 |
Energy at 298.15K | -7777.104977 |
HF Energy | -7777.095815 |
Nuclear repulsion energy | 807.565694 |
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 | 450 | 435 | 0.51 | |||
2 | A1 | 207 | 200 | 0.44 | |||
3 | E | 523 | 506 | 81.19 | |||
3 | E | 523 | 506 | 81.18 | |||
4 | E | 144 | 139 | 1.17 | |||
4 | E | 144 | 139 | 1.17 |