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 | -1417.007944 |
Energy at 298.15K | -1417.007681 |
HF Energy | -1416.755631 |
Nuclear repulsion energy | 250.240181 |
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 | 2377 | 2294 | 4.40 | |||
2 | A1 | 586 | 566 | 8.75 | |||
3 | A1 | 331 | 320 | 0.68 | |||
4 | E | 909 | 877 | 48.78 | |||
4 | E | 909 | 877 | 48.78 | |||
5 | E | 691 | 667 | 94.64 | |||
5 | E | 691 | 667 | 94.64 | |||
6 | E | 244 | 236 | 0.31 | |||
6 | E | 244 | 236 | 0.31 |