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 | -547.770336 |
Energy at 298.15K | -547.771273 |
HF Energy | -547.237214 |
Nuclear repulsion energy | 107.141635 |
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 | 1231 | 1151 | 40.92 | |||
2 | A1 | 530 | 495 | 46.20 | |||
3 | B2 | 1417 | 1325 | 239.53 |
A | B | C |
---|---|---|
1.86348 | 0.34336 | 0.28994 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.376 |
O2 | 0.000 | 1.239 | -0.376 |
O3 | 0.000 | -1.239 | -0.376 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.4493 | 1.4493 | O2 | 1.4493 | 2.4777 | O3 | 1.4493 | 2.4777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 117.473 |