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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -689.058990 |
Energy at 298.15K | -689.060613 |
Nuclear repulsion energy | 264.011080 |
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 | 762 | 732 | 0.00 | |||
2 | E | 232 | 223 | 0.00 | |||
2 | E | 232 | 223 | 0.00 | |||
3 | T2 | 1015 | 976 | 193.29 | |||
3 | T2 | 1015 | 976 | 193.29 | |||
3 | T2 | 1015 | 976 | 193.29 | |||
4 | T2 | 350 | 336 | 50.35 | |||
4 | T2 | 350 | 336 | 50.35 | |||
4 | T2 | 350 | 336 | 50.35 |