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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -996.189607 |
Energy at 298.15K | -996.190808 |
HF Energy | -996.189607 |
Nuclear repulsion energy | 236.402648 |
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' | 728 | 705 | 211.95 | |||
2 | A' | 693 | 670 | 146.31 | |||
3 | A' | 386 | 373 | 6.03 | |||
4 | A' | 314 | 304 | 7.25 | |||
5 | A" | 647 | 626 | 146.15 | |||
6 | A" | 258 | 250 | 0.04 |