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 | -1466.271555 |
Energy at 298.15K | -1466.272461 |
HF Energy | -1465.764791 |
Nuclear repulsion energy | 346.353759 |
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 | 1088 | 1050 | 139.82 | |||
2 | A1 | 436 | 421 | 78.34 | |||
3 | A1 | 227 | 220 | 5.52 | |||
4 | A1 | 108 | 104 | 0.18 | |||
5 | A2 | 159 | 153 | 0.00 | |||
6 | B1 | 403 | 389 | 183.01 | |||
7 | B1 | 223 | 216 | 1.58 | |||
8 | B2 | 1248 | 1204 | 308.10 | |||
9 | B2 | 219 | 211 | 8.81 |
A | B | C |
---|---|---|
0.08298 | 0.05779 | 0.04483 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.654 |
O2 | 0.000 | 1.363 | 1.413 |
O3 | 0.000 | -1.363 | 1.413 |
Cl4 | 1.822 | 0.000 | -0.973 |
Cl5 | -1.822 | 0.000 | -0.973 |
S1 | O2 | O3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
S1 | 1.5601 | 1.5601 | 2.4430 | 2.4430 | O2 | 1.5601 | 2.7260 | 3.2973 | 3.2973 | O3 | 1.5601 | 2.7260 | 3.2973 | 3.2973 | Cl4 | 2.4430 | 3.2973 | 3.2973 | 3.6450 | Cl5 | 2.4430 | 3.2973 | 3.2973 | 3.6450 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 121.772 | O2 | S1 | Cl4 | 108.906 | |
O2 | S1 | Cl5 | 108.906 | O3 | S1 | Cl4 | 108.906 | |
O3 | S1 | Cl5 | 108.906 | Cl4 | S1 | Cl5 | 96.489 |
Electronic state