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 | -470.715115 |
Energy at 298.15K | |
HF Energy | -470.541161 |
Nuclear repulsion energy | 47.106588 |
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' | 3447 | 3351 | 16.74 | |||
2 | A' | 1252 | 1217 | 53.24 | |||
3 | A' | 802 | 779 | 40.55 |
A | B | C |
---|---|---|
20.40641 | 0.49326 | 0.48162 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.038 | -0.636 | 0.000 |
O2 | 0.038 | 1.096 | 0.000 |
H3 | -0.908 | 1.411 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.7321 | 2.2550 | O2 | 1.7321 | 0.9967 | H3 | 2.2550 | 0.9967 |