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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -304.908299 |
Energy at 298.15K | -304.910526 |
HF Energy | -304.908299 |
Nuclear repulsion energy | 122.681853 |
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 | 1393 | 1351 | 191.17 | |||
2 | A1 | 856 | 830 | 216.36 | |||
3 | A1 | 587 | 569 | 47.00 | |||
4 | B1 | 757 | 735 | 15.86 | |||
5 | B2 | 1893 | 1836 | 448.24 | |||
6 | B2 | 563 | 547 | 3.89 |