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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 | -150.127466 |
| Energy at 298.15K | -150.127449 |
| HF Energy | -149.638800 |
| Nuclear repulsion energy | 27.179049 |
| 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 | 1297 | 1297 |
| B |
|---|
| 1.35814 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.623 |
| O2 | 0.000 | 0.000 | -0.623 |
| O1 | O2 | |
|---|---|---|
| O1 | 1.2458 | O2 | 1.2458 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | O | 0.000 | |||
| 2 | O | 0.000 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 12.561 |
|---|---|
| (<r2>)1/2 | 3.544 |