| |
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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -473.912966 |
| Energy at 298.15K | -473.915292 |
| HF Energy | -473.541098 |
| Nuclear repulsion energy | 56.583904 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3857 | 3740 | ||||
| 2 | A | 2706 | 2624 | ||||
| 3 | A | 1194 | 1158 | ||||
| 4 | A | 1032 | 1001 | ||||
| 5 | A | 733 | 711 | ||||
| 6 | A | 507 | 492 |
| A | B | C |
|---|---|---|
| 6.72428 | 0.49486 | 0.48189 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.586 | -0.089 | 0.008 |
| O2 | 1.102 | 0.024 | -0.117 |
| H3 | -0.868 | 1.225 | 0.022 |
| H4 | 1.429 | 0.009 | 0.787 |
| S1 | O2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 1.6960 | 1.3438 | 2.1628 | O2 | 1.6960 | 2.3108 | 0.9617 | H3 | 1.3438 | 2.3108 | 2.7093 | H4 | 2.1628 | 0.9617 | 2.7093 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | O2 | H4 | 105.590 | O2 | S1 | H3 | 98.295 |