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 | -473.292182 |
Energy at 298.15K | |
HF Energy | -472.944655 |
Nuclear repulsion energy | 48.900809 |
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' | 3860 | 3860 | 100.52 | |||
2 | A' | 1213 | 1213 | 50.94 | |||
3 | A' | 847 | 847 | 80.57 |
A | B | C |
---|---|---|
21.64369 | 0.53218 | 0.51941 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.037 | -0.612 | 0.000 |
O2 | 0.037 | 1.056 | 0.000 |
H3 | -0.881 | 1.351 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6682 | 2.1672 | O2 | 1.6682 | 0.9641 | H3 | 2.1672 | 0.9641 |