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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -334.646336 |
Energy at 298.15K | |
HF Energy | -334.274361 |
Nuclear repulsion energy | 57.899883 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2046 | 1930 | 305.22 | 101.48 | 0.13 | 0.23 |
2 | Σ | 537 | 506 | 193.34 | 14.87 | 0.69 | 0.82 |
3 | Π | 104 | 99 | 3.89 | 7.55 | 0.75 | 0.86 |
3 | Π | 104 | 99 | 3.89 | 7.55 | 0.75 | 0.86 |