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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 | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -37.391188 |
| Energy at 298.15K | -37.391218 |
| HF Energy | -36.911346 |
| Nuclear repulsion energy | 29.321439 |
| 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 | 1327 | 1265 | ||||
| 2 | Σu | 2378 | 2268 | ||||
| 3 | Πu | 635 | 606 | ||||
| 3 | Πu | 635 | 606 |
| B |
|---|
| 0.37177 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 0.000 | 1.191 |
| O3 | 0.000 | 0.000 | -1.191 |
| C1 | O2 | O3 | |
|---|---|---|---|
| C1 | 1.1906 | 1.1906 | O2 | 1.1906 | 2.3812 | O3 | 1.1906 | 2.3812 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | C1 | O3 | 180.000 |