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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -796.537164 |
| Energy at 298.15K | -796.539241 |
| HF Energy | -796.229958 |
| Nuclear repulsion energy | 83.749916 |
| 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 | 2737 | 2654 | ||||
| 2 | A | 904 | 877 | ||||
| 3 | A | 493 | 478 | ||||
| 4 | A | 427 | 414 | ||||
| 5 | B | 2738 | 2655 | ||||
| 6 | B | 901 | 873 |
| A | B | C |
|---|---|---|
| 4.92633 | 0.22388 | 0.22386 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.050 | -0.055 |
| S2 | 0.000 | -1.050 | -0.055 |
| H3 | 0.941 | 1.234 | 0.881 |
| H4 | -0.941 | -1.234 | 0.881 |
| S1 | S2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 2.0992 | 1.3403 | 2.6415 | S2 | 2.0992 | 2.6415 | 1.3403 | H3 | 1.3403 | 2.6415 | 3.1037 | H4 | 2.6415 | 1.3403 | 3.1037 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H4 | 97.911 | S2 | S1 | H3 | 97.911 |