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 | -473.205829 |
Energy at 298.15K | |
HF Energy | -472.899653 |
Nuclear repulsion energy | 49.007548 |
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' | 3708 | 3502 | 74.90 | |||
2 | A' | 1253 | 1183 | 57.20 | |||
3 | A' | 848 | 800 | 55.24 |
A | B | C |
---|---|---|
21.12156 | 0.53624 | 0.52296 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.037 | -0.610 | 0.000 |
O2 | 0.037 | 1.051 | 0.000 |
H3 | -0.892 | 1.350 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6615 | 2.1692 | O2 | 1.6615 | 0.9761 | H3 | 2.1692 | 0.9761 |