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 | -1467.048872 |
Energy at 298.15K | -1467.050887 |
HF Energy | -1466.203850 |
Nuclear repulsion energy | 395.335817 |
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 | 1192 | 1129 | 158.59 | |||
2 | A1 | 537 | 509 | 131.35 | |||
3 | A1 | 383 | 363 | 0.93 | |||
4 | A1 | 205 | 194 | 0.01 | |||
5 | A2 | 270 | 256 | 0.00 | |||
6 | B1 | 578 | 547 | 325.95 | |||
7 | B1 | 367 | 348 | 4.48 | |||
8 | B2 | 1440 | 1365 | 206.15 | |||
9 | B2 | 353 | 335 | 9.74 |
A | B | C |
---|---|---|
0.11097 | 0.07391 | 0.06123 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.516 |
O2 | 0.000 | 1.279 | 1.195 |
O3 | 0.000 | -1.279 | 1.195 |
Cl4 | 1.585 | 0.000 | -0.805 |
Cl5 | -1.585 | 0.000 | -0.805 |
S1 | O2 | O3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
S1 | 1.4480 | 1.4480 | 2.0640 | 2.0640 | O2 | 1.4480 | 2.5582 | 2.8550 | 2.8550 | O3 | 1.4480 | 2.5582 | 2.8550 | 2.8550 | Cl4 | 2.0640 | 2.8550 | 2.8550 | 3.1704 | Cl5 | 2.0640 | 2.8550 | 2.8550 | 3.1704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 124.101 | O2 | S1 | Cl4 | 107.468 | |
O2 | S1 | Cl5 | 107.468 | O3 | S1 | Cl4 | 107.468 | |
O3 | S1 | Cl5 | 107.468 | Cl4 | S1 | Cl5 | 100.352 |