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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 | -547.992901 |
| Energy at 298.15K | -547.993803 |
| HF Energy | -547.286392 |
| Nuclear repulsion energy | 106.480590 |
| 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 | 1124 | 1086 | ||||
| 2 | A1 | 504 | 487 | ||||
| 3 | B2 | 1320 | 1276 |
| A | B | C |
|---|---|---|
| 1.88809 | 0.33654 | 0.28563 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.374 |
| O2 | 0.000 | 1.251 | -0.374 |
| O3 | 0.000 | -1.251 | -0.374 |
| S1 | O2 | O3 | |
|---|---|---|---|
| S1 | 1.4575 | 1.4575 | O2 | 1.4575 | 2.5027 | O3 | 1.4575 | 2.5027 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | O3 | 118.313 |