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 | -1466.890068 |
Energy at 298.15K | -1466.892089 |
HF Energy | -1466.073352 |
Nuclear repulsion energy | 397.855134 |
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 | 1213 | 1133 | 148.13 | |||
2 | A1 | 550 | 514 | 125.62 | |||
3 | A1 | 391 | 365 | 2.81 | |||
4 | A1 | 206 | 193 | 0.02 | |||
5 | A2 | 266 | 249 | 0.00 | |||
6 | B1 | 581 | 543 | 329.46 | |||
7 | B1 | 368 | 344 | 4.41 | |||
8 | B2 | 1469 | 1373 | 174.91 | |||
9 | B2 | 356 | 332 | 10.62 |
A | B | C |
---|---|---|
0.11226 | 0.07493 | 0.06224 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.510 |
O2 | 0.000 | 1.277 | 1.188 |
O3 | 0.000 | -1.277 | 1.188 |
Cl4 | 1.572 | 0.000 | -0.799 |
Cl5 | -1.572 | 0.000 | -0.799 |
S1 | O2 | O3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
S1 | 1.4455 | 1.4455 | 2.0453 | 2.0453 | O2 | 1.4455 | 2.5534 | 2.8366 | 2.8366 | O3 | 1.4455 | 2.5534 | 2.8366 | 2.8366 | Cl4 | 2.0453 | 2.8366 | 2.8366 | 3.1441 | Cl5 | 2.0453 | 2.8366 | 2.8366 | 3.1441 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 124.069 | O2 | S1 | Cl4 | 107.457 | |
O2 | S1 | Cl5 | 107.457 | O3 | S1 | Cl4 | 107.457 | |
O3 | S1 | Cl5 | 107.457 | Cl4 | S1 | Cl5 | 100.458 |
Electronic state