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 | -377.951736 |
Energy at 298.15K | |
HF Energy | -377.403309 |
Nuclear repulsion energy | 188.305239 |
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 | 3367 | 3296 | 0.00 | |||
2 | A1 | 1451 | 1420 | 0.00 | |||
3 | A1 | 957 | 937 | 0.00 | |||
4 | A1 | 706 | 691 | 0.00 | |||
5 | A1 | 470 | 460 | 0.00 | |||
6 | A2 | 90i | 88i | 0.00 | |||
7 | E | 3483 | 3409 | 0.00 | |||
7 | E | 3483 | 3409 | 0.00 | |||
8 | E | 1748 | 1711 | 0.00 | |||
8 | E | 1747 | 1710 | 0.00 | |||
9 | E | 1435 | 1405 | 0.00 | |||
9 | E | 1435 | 1405 | 0.00 | |||
10 | E | 886 | 867 | 0.00 | |||
10 | E | 886 | 867 | 0.00 | |||
11 | E | 461 | 451 | 0.00 | |||
11 | E | 461 | 451 | 0.00 | |||
12 | E | 255 | 250 | 0.00 | |||
12 | E | 255 | 250 | 0.00 |