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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 | -870.380542 |
| Energy at 298.15K | |
| HF Energy | -869.859258 |
| Nuclear repulsion energy | 138.843859 |
| 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' | 1100 | 1059 | ||||
| 2 | A' | 621 | 598 | ||||
| 3 | A' | 369 | 356 |
| A | B | C |
|---|---|---|
| 1.30114 | 0.16278 | 0.14468 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.484 | 0.803 | 0.000 |
| S2 | 0.000 | 0.690 | 0.000 |
| S3 | -0.742 | -1.092 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.4885 | 2.9237 | S2 | 1.4885 | 1.9305 | S3 | 2.9237 | 1.9305 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 116.961 |