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 | -870.869251 |
Energy at 298.15K | |
HF Energy | -869.932630 |
Nuclear repulsion energy | 142.498885 |
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' | 1254 | 1254 | 167.37 | |||
2 | A' | 725 | 725 | 47.95 | |||
3 | A' | 400 | 400 | 9.69 |
A | B | C |
---|---|---|
1.40274 | 0.17049 | 0.15201 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.444 | 0.799 | 0.000 |
S2 | 0.000 | 0.668 | 0.000 |
S3 | -0.722 | -1.067 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.4498 | 2.8590 | S2 | 1.4498 | 1.8793 | S3 | 2.8590 | 1.8793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 117.787 |