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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -870.544980 |
Energy at 298.15K | |
HF Energy | -869.935480 |
Nuclear repulsion energy | 141.688171 |
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 | 167.23 | |||
2 | A' | 726 | 726 | 40.13 | |||
3 | A' | 395 | 395 | 9.50 |
A | B | C |
---|---|---|
1.36231 | 0.16931 | 0.15060 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.455 | 0.790 | 0.000 |
S2 | 0.000 | 0.675 | 0.000 |
S3 | -0.728 | -1.070 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.4597 | 2.8680 | S2 | 1.4597 | 1.8902 | S3 | 2.8680 | 1.8902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 117.190 |