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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 | -795.424217 |
| Energy at 298.15K | -795.424151 |
| HF Energy | -795.087314 |
| Nuclear repulsion energy | 71.538474 |
| 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 | 744 | 709 | 0.00 |
| B |
|---|
| 0.29407 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.947 |
| S2 | 0.000 | 0.000 | -0.947 |
| S1 | S2 | |
|---|---|---|
| S1 | 1.8937 | S2 | 1.8937 |