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 | -547.295999 |
Energy at 298.15K | -547.296781 |
HF Energy | -546.934599 |
Nuclear repulsion energy | 97.103306 |
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 | 956 | 918 | 2.53 | |||
2 | A1 | 411 | 394 | 33.76 | |||
3 | B2 | 1197 | 1148 | 26.96 |
A | B | C |
---|---|---|
1.33586 | 0.29517 | 0.24175 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.444 |
O2 | 0.000 | 1.336 | -0.444 |
O3 | 0.000 | -1.336 | -0.444 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.6045 | 1.6045 | O2 | 1.6045 | 2.6723 | O3 | 1.6045 | 2.6723 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 112.763 |