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 | -473.484171 |
Energy at 298.15K | |
HF Energy | -472.980628 |
Nuclear repulsion energy | 49.933870 |
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' | 3808 | 3611 | 119.88 | |||
2 | A' | 1188 | 1126 | 42.75 | |||
3 | A' | 881 | 835 | 79.92 |
A | B | C |
---|---|---|
21.46553 | 0.55768 | 0.54356 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.037 | -0.598 | 0.000 |
O2 | 0.037 | 1.032 | 0.000 |
H3 | -0.885 | 1.316 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6298 | 2.1247 | O2 | 1.6298 | 0.9645 | H3 | 2.1247 | 0.9645 |