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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 | -795.299053 |
| Energy at 298.15K | -795.298945 |
| HF Energy | -795.046859 |
| Nuclear repulsion energy | 70.248065 |
| 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 | 655 | 655 | 0.00 |
| B |
|---|
| 0.28359 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.964 |
| S2 | 0.000 | 0.000 | -0.964 |
| S1 | S2 | |
|---|---|---|
| S1 | 1.9283 | S2 | 1.9283 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 0.000 | |||
| 2 | S | 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> | 46.150 |
|---|---|
| (<r2>)1/2 | 6.793 |