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 | -470.716264 |
Energy at 298.15K | |
HF Energy | -470.541457 |
Nuclear repulsion energy | 47.222098 |
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' | 3504 | 3504 | 20.67 | |||
2 | A' | 1255 | 1255 | 55.47 | |||
3 | A' | 814 | 814 | 43.14 |
A | B | C |
---|---|---|
20.64751 | 0.49548 | 0.48387 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.038 | -0.635 | 0.000 |
O2 | 0.038 | 1.093 | 0.000 |
H3 | -0.903 | 1.413 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.7279 | 2.2530 | O2 | 1.7279 | 0.9931 | H3 | 2.2530 | 0.9931 |