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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 | -795.947595 |
| Energy at 298.15K | -795.948536 |
| HF Energy | -795.609738 |
| Nuclear repulsion energy | 77.977070 |
| 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' | 2680 | 2539 | 1.25 | |||
| 2 | A' | 940 | 890 | 1.18 | |||
| 3 | A' | 605 | 573 | 8.18 |
| A | B | C |
|---|---|---|
| 9.97746 | 0.26243 | 0.25571 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.040 | 1.028 | 0.000 |
| S2 | 0.040 | -0.952 | 0.000 |
| H3 | -1.281 | -1.212 | 0.000 |
| S1 | S2 | H3 | |
|---|---|---|---|
| S1 | 1.9796 | 2.6003 | S2 | 1.9796 | 1.3468 | H3 | 2.6003 | 1.3468 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H3 | 101.129 |