Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -931.908491 |
Energy at 298.15K | -931.909068 |
HF Energy | -931.695579 |
Nuclear repulsion energy | 130.246837 |
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' | 792 | 764 | 475.00 | |||
2 | A' | 726 | 701 | 57.83 | |||
3 | A' | 276 | 267 | 2.90 |
A | B | C |
---|---|---|
0.83650 | 0.13350 | 0.11513 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.758 | -1.198 | 0.000 |
S2 | 0.000 | 0.885 | 0.000 |
O3 | 1.610 | 0.777 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.2165 | 3.0839 | S2 | 2.2165 | 1.6138 | O3 | 3.0839 | 1.6138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 106.177 |