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 | -139.544435 |
Energy at 298.15K | |
HF Energy | -139.093938 |
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 | 3049 | 2870 | 27.51 | |||
2 | A1 | 1514 | 1425 | 2.90 | |||
3 | A1 | 1080 | 1016 | 98.60 | |||
4 | E | 3135 | 2951 | 33.44 | |||
4 | E | 3135 | 2951 | 33.44 | |||
5 | E | 1522 | 1433 | 2.78 | |||
5 | E | 1522 | 1433 | 2.78 | |||
6 | E | 1219 | 1147 | 1.59 | |||
6 | E | 1219 | 1147 | 1.59 |
Point Group is C3v