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 | D*H | 3Σg |
hartrees | |
---|---|
Energy at 0K | -31.651193 |
Energy at 298.15K | -31.651183 |
HF Energy | -31.283673 |
Nuclear repulsion energy | 15.197773 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1447 | 1447 |
B |
---|
1.34281 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.626 |
O2 | 0.000 | 0.000 | -0.626 |
O1 | O2 | |
---|---|---|
O1 | 1.2529 | O2 | 1.2529 |