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 | -139.587878 |
Energy at 298.15K | |
HF Energy | -139.105581 |
Nuclear repulsion energy | 37.287230 |
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 | 3044 | 2894 | 27.88 | |||
2 | A1 | 1515 | 1440 | 1.85 | |||
3 | A1 | 1071 | 1018 | 102.97 | |||
4 | E | 3131 | 2976 | 28.99 | |||
4 | E | 3131 | 2976 | 28.99 | |||
5 | E | 1526 | 1450 | 3.61 | |||
5 | E | 1526 | 1450 | 3.61 | |||
6 | E | 1221 | 1161 | 1.58 | |||
6 | E | 1221 | 1161 | 1.58 |
Point Group is C3v