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 | -932.395938 |
Energy at 298.15K | -932.396442 |
HF Energy | -931.856941 |
Nuclear repulsion energy | 136.477117 |
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' | 1434 | 1399 | ||||
2 | A' | 452 | 440 | ||||
3 | A' | 271 | 264 |
A | B | C |
---|---|---|
1.07789 | 0.13864 | 0.12284 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.699 | -1.198 | 0.000 |
S2 | 0.000 | 0.829 | 0.000 |
O3 | 1.486 | 0.889 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1443 | 3.0224 | S2 | 2.1443 | 1.4873 | O3 | 3.0224 | 1.4873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 111.379 |