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 | -932.571817 |
Energy at 298.15K | -932.572373 |
HF Energy | -931.925986 |
Nuclear repulsion energy | 140.092349 |
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' | 1184 | 1184 | ||||
2 | A' | 488 | 488 | ||||
3 | A' | 299 | 299 |
A | B | C |
---|---|---|
1.07918 | 0.14877 | 0.13075 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.692 | -1.147 | 0.000 |
S2 | 0.000 | 0.808 | 0.000 |
O3 | 1.471 | 0.821 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0732 | 2.9238 | S2 | 2.0732 | 1.4708 | O3 | 2.9238 | 1.4708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.015 |