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 | -41.353158 |
Energy at 298.15K | -41.353918 |
HF Energy | -41.026625 |
Nuclear repulsion energy | 30.576423 |
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 | 926 | 874 | 2.17 | |||
2 | A1 | 397 | 374 | 30.58 | |||
3 | B2 | 1193 | 1125 | 29.14 |
A | B | C |
---|---|---|
1.25410 | 0.29353 | 0.23786 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.458 |
O2 | 0.000 | 1.340 | -0.458 |
O3 | 0.000 | -1.340 | -0.458 |
S1 | O2 | O3 | |
---|---|---|---|
S1 | 1.6236 | 1.6236 | O2 | 1.6236 | 2.6798 | O3 | 1.6236 | 2.6798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 111.234 |