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 | -473.434751 |
Energy at 298.15K | |
HF Energy | -472.990987 |
Nuclear repulsion energy | 49.919634 |
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' | 3840 | 3661 | 105.17 | |||
2 | A' | 1206 | 1150 | 51.87 | |||
3 | A' | 875 | 835 | 80.18 |
A | B | C |
---|---|---|
22.01401 | 0.55649 | 0.54277 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.036 | -0.599 | 0.000 |
O2 | 0.036 | 1.031 | 0.000 |
H3 | -0.874 | 1.336 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6301 | 2.1386 | O2 | 1.6301 | 0.9605 | H3 | 2.1386 | 0.9605 |