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 | -932.514825 |
Energy at 298.15K | -932.515412 |
HF Energy | -931.927304 |
Nuclear repulsion energy | 141.269862 |
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' | 1476 | 1407 | 576.33 | |||
2 | A' | 497 | 474 | 131.72 | |||
3 | A' | 304 | 290 | 6.18 |
A | B | C |
---|---|---|
1.14246 | 0.14935 | 0.13209 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.681 | -1.148 | 0.000 |
S2 | 0.000 | 0.796 | 0.000 |
O3 | 1.448 | 0.848 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0601 | 2.9192 | S2 | 2.0601 | 1.4490 | O3 | 2.9192 | 1.4490 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 111.399 |