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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 | -870.744692 |
| Energy at 298.15K | |
| HF Energy | -869.952560 |
| Nuclear repulsion energy | 142.554846 |
| 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' | 1251 | 1251 | 168.03 | |||
| 2 | A' | 731 | 731 | 48.59 | |||
| 3 | A' | 399 | 399 | 9.48 |
| A | B | C |
|---|---|---|
| 1.40159 | 0.17068 | 0.15215 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.443 | 0.798 | 0.000 |
| S2 | 0.000 | 0.668 | 0.000 |
| S3 | -0.722 | -1.067 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.4490 | 2.8571 | S2 | 1.4490 | 1.8789 | S3 | 2.8571 | 1.8789 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 117.724 |