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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -996.115450 |
Energy at 298.15K | -996.116260 |
Nuclear repulsion energy | 224.225974 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 660 | 638 | 69.83 | |||
2 | A | 569 | 550 | 2.18 | |||
3 | A | 269 | 260 | 1.43 | |||
4 | A | 177 | 171 | 4.16 | |||
5 | B | 630 | 609 | 192.89 | |||
6 | B | 298 | 288 | 15.35 |