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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -2384.298007 |
Energy at 298.15K | -2384.296905 |
HF Energy | -2383.792539 |
Nuclear repulsion energy | 181.036647 |
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 | 878 | 831 | 0.15 | |||
2 | A1 | 270 | 256 | 17.78 | |||
3 | B2 | 968 | 917 | 95.30 |
A | B | C |
---|---|---|
1.36818 | 0.24322 | 0.20651 |