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 | -473.346738 |
Energy at 298.15K | |
HF Energy | -472.973511 |
Nuclear repulsion energy | 50.234764 |
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' | 3951 | 3642 | 116.90 | |||
2 | A' | 1226 | 1130 | 57.20 | |||
3 | A' | 902 | 831 | 95.83 |
A | B | C |
---|---|---|
22.58267 | 0.56330 | 0.54960 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.036 | -0.596 | 0.000 |
O2 | 0.036 | 1.023 | 0.000 |
H3 | -0.864 | 1.342 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6190 | 2.1366 | O2 | 1.6190 | 0.9547 | H3 | 2.1366 | 0.9547 |