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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 | CS | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -795.615775 |
| Energy at 298.15K | -795.616660 |
| HF Energy | -795.512761 |
| Nuclear repulsion energy | 71.011987 |
| 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' | 2489 | 2403 | 23.18 | |||
| 2 | A' | 850 | 821 | 1.81 | |||
| 3 | A' | 556 | 537 | 20.36 |
| A | B | C |
|---|---|---|
| 9.44611 | 0.21447 | 0.20970 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.041 | 1.136 | 0.000 |
| S2 | 0.041 | -1.057 | 0.000 |
| H3 | -1.315 | -1.273 | 0.000 |
| S1 | S2 | H3 | |
|---|---|---|---|
| S1 | 2.1926 | 2.7646 | S2 | 2.1926 | 1.3735 | H3 | 2.7646 | 1.3735 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H3 | 99.067 |