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 | -499.671624 |
Energy at 298.15K | -499.674598 |
HF Energy | -499.140347 |
Nuclear repulsion energy | 51.436400 |
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 | 3090 | 3090 | ||||
2 | A1 | 1402 | 1402 | ||||
3 | A1 | 759 | 759 | ||||
4 | E | 3189 | 3189 | ||||
4 | E | 3189 | 3189 | ||||
5 | E | 1506 | 1506 | ||||
5 | E | 1505 | 1505 | ||||
6 | E | 1045 | 1045 | ||||
6 | E | 1045 | 1045 |
A | B | C |
---|---|---|
5.26730 | 0.44591 | 0.44591 |
Point Group is C3v