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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -870.589891 |
| Energy at 298.15K | |
| HF Energy | -869.931546 |
| Nuclear repulsion energy | 139.816002 |
| 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' | 1147 | 1112 | ||||
| 2 | A' | 667 | 647 | ||||
| 3 | A' | 371 | 360 |
| A | B | C |
|---|---|---|
| 1.32483 | 0.16495 | 0.14668 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.476 | 0.800 | 0.000 |
| S2 | 0.000 | 0.683 | 0.000 |
| S3 | -0.738 | -1.083 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.4804 | 2.9062 | S2 | 1.4804 | 1.9146 | S3 | 2.9062 | 1.9146 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 117.174 |