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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -473.820378 |
| Energy at 298.15K | -473.822705 |
| HF Energy | -473.487401 |
| Nuclear repulsion energy | 56.301542 |
| 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 | 3712 | 3544 | ||||
| 2 | A | 2660 | 2540 | ||||
| 3 | A | 1266 | 1209 | ||||
| 4 | A | 1014 | 968 | ||||
| 5 | A | 759 | 725 | ||||
| 6 | A | 505 | 482 |
| A | B | C |
|---|---|---|
| 6.61882 | 0.49098 | 0.47810 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.588 | -0.090 | 0.007 |
| O2 | 1.105 | 0.029 | -0.118 |
| H3 | -0.878 | 1.231 | 0.042 |
| H4 | 1.447 | -0.017 | 0.794 |
| S1 | O2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 1.7014 | 1.3531 | 2.1828 | O2 | 1.7014 | 2.3242 | 0.9756 | H3 | 1.3531 | 2.3242 | 2.7439 | H4 | 2.1828 | 0.9756 | 2.7439 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | O2 | H4 | 106.055 | O2 | S1 | H3 | 98.448 |