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 | -548.412912 |
Energy at 298.15K | |
HF Energy | -547.307621 |
Nuclear repulsion energy | 108.607003 |
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 | 1229 | 1229 | 31.58 | |||
2 | A1 | 537 | 537 | 32.18 | |||
3 | B2 | 1436 | 1436 | 221.91 |
A | B | C |
---|---|---|
2.01604 | 0.34745 | 0.29637 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.362 |
O2 | 0.000 | 1.232 | -0.362 |
O3 | 0.000 | -1.232 | -0.362 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.4281 | 1.4281 | O2 | 1.4281 | 2.4631 | O3 | 1.4281 | 2.4631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 119.159 |