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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -547.617888 |
Energy at 298.15K | |
HF Energy | -547.166603 |
Nuclear repulsion energy | 107.545098 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1245 | 1153 | 38.77 | |||
2 | A1 | 542 | 502 | 46.57 | |||
3 | B2 | 1454 | 1346 | 209.55 |
A | B | C |
---|---|---|
1.97177 | 0.34094 | 0.29068 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.366 |
O2 | 0.000 | 1.243 | -0.366 |
O3 | 0.000 | -1.243 | -0.366 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.4423 | 1.4423 | O2 | 1.4423 | 2.4865 | O3 | 1.4423 | 2.4865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 119.076 |
Electronic state