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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -547.775263 |
| Energy at 298.15K | |
| HF Energy | -547.215273 |
| Nuclear repulsion energy | 105.840882 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1087 | 1087 | ||||
| 2 | A1 | 496 | 496 | ||||
| 3 | B2 | 1310 | 1310 |
| A | B | C |
|---|---|---|
| 1.93550 | 0.32896 | 0.28117 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.369 |
| O2 | 0.000 | 1.266 | -0.369 |
| O3 | 0.000 | -1.266 | -0.369 |
| S1 | O2 | O3 | |
|---|---|---|---|
| S1 | 1.4651 | 1.4651 | O2 | 1.4651 | 2.5313 | O3 | 1.4651 | 2.5313 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | O3 | 119.506 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 1.086 | |||
| 2 | O | -0.543 | |||
| 3 | O | -0.543 |
| 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> | 45.070 |
|---|---|
| (<r2>)1/2 | 6.713 |