Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1466.860559 |
Energy at 298.15K | -1466.862666 |
HF Energy | -1466.075688 |
Nuclear repulsion energy | 399.979428 |
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 | 1225 | 1159 | 182.58 | |||
2 | A1 | 576 | 545 | 123.61 | |||
3 | A1 | 408 | 386 | 0.24 | |||
4 | A1 | 211 | 200 | 0.02 | |||
5 | A2 | 274 | 259 | 0.00 | |||
6 | B1 | 614 | 581 | 323.54 | |||
7 | B1 | 386 | 366 | 0.25 | |||
8 | B2 | 1474 | 1395 | 217.29 | |||
9 | B2 | 365 | 345 | 11.18 |
A | B | C |
---|---|---|
0.11384 | 0.07556 | 0.06273 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.504 |
O2 | 0.000 | 1.267 | 1.186 |
O3 | 0.000 | -1.267 | 1.186 |
Cl4 | 1.572 | 0.000 | -0.795 |
Cl5 | -1.572 | 0.000 | -0.795 |
S1 | O2 | O3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
S1 | 1.4391 | 1.4391 | 2.0393 | 2.0393 | O2 | 1.4391 | 2.5342 | 2.8288 | 2.8288 | O3 | 1.4391 | 2.5342 | 2.8288 | 2.8288 | Cl4 | 2.0393 | 2.8288 | 2.8288 | 3.1440 | Cl5 | 2.0393 | 2.8288 | 2.8288 | 3.1440 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 123.403 | O2 | S1 | Cl4 | 107.577 | |
O2 | S1 | Cl5 | 107.577 | O3 | S1 | Cl4 | 107.577 | |
O3 | S1 | Cl5 | 107.577 | Cl4 | S1 | Cl5 | 100.860 |
Electronic state