Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -865.698758 |
Energy at 298.15K | |
HF Energy | -865.408017 |
Nuclear repulsion energy | 127.984771 |
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' | 1036 | 1008 | 27.33 | |||
2 | A' | 566 | 550 | 10.16 | |||
3 | A' | 292 | 284 | 7.35 |
A | B | C |
---|---|---|
0.97056 | 0.14326 | 0.12483 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.620 | 0.765 | 0.000 |
S2 | 0.000 | 0.781 | 0.000 |
S3 | -0.810 | -1.163 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.6196 | 3.1017 | S2 | 1.6196 | 2.1060 | S3 | 3.1017 | 2.1060 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 112.063 |