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 | -473.352984 |
Energy at 298.15K | |
HF Energy | -472.978403 |
Nuclear repulsion energy | 50.212871 |
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' | 3946 | 3946 | 113.62 | |||
2 | A' | 1235 | 1235 | 53.21 | |||
3 | A' | 908 | 908 | 91.53 |
A | B | C |
---|---|---|
22.37743 | 0.56291 | 0.54909 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.036 | -0.596 | 0.000 |
O2 | 0.036 | 1.025 | 0.000 |
H3 | -0.867 | 1.332 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6205 | 2.1289 | O2 | 1.6205 | 0.9543 | H3 | 2.1289 | 0.9543 |