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 | -547.708566 |
Energy at 298.15K | -547.709479 |
HF Energy | -547.174366 |
Nuclear repulsion energy | 105.531533 |
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 | 1147 | 1147 | 25.57 | |||
2 | A1 | 516 | 516 | 37.03 | |||
3 | B2 | 1334 | 1334 | 153.72 |
A | B | C |
---|---|---|
1.84389 | 0.33113 | 0.28072 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.378 |
O2 | 0.000 | 1.262 | -0.378 |
O3 | 0.000 | -1.262 | -0.378 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.4708 | 1.4708 | O2 | 1.4708 | 2.5230 | O3 | 1.4708 | 2.5230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 118.124 |