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 | -2685.606807 |
Energy at 298.15K | -2685.610738 |
HF Energy | -2685.606807 |
Nuclear repulsion energy |
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' | 3110 | 2950 | 26.94 | |||
2 | A' | 1912 | 1813 | 424.37 | |||
3 | A' | 1348 | 1279 | 65.36 | |||
4 | A' | 669 | 634 | 170.41 | |||
5 | A' | 374 | 354 | 8.05 | |||
6 | A" | 914 | 867 | 3.15 |