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 | -131.647521 |
Energy at 298.15K | -131.651760 |
HF Energy | -131.647521 |
Nuclear repulsion energy | 39.836887 |
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 | 3307 | 3150 | 67.12 | |||
2 | A1 | 1562 | 1487 | 2.37 | |||
3 | A1 | 1011 | 962 | 47.04 | |||
4 | E | 3364 | 3204 | 0.21 | |||
4 | E | 3364 | 3204 | 0.22 | |||
5 | E | 1675 | 1595 | 13.97 | |||
5 | E | 1675 | 1595 | 13.98 | |||
6 | E | 1173 | 1117 | 31.41 | |||
6 | E | 1173 | 1117 | 31.41 |