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 | -1466.734362 |
Energy at 298.15K | -1466.736604 |
HF Energy | -1466.077856 |
Nuclear repulsion energy | 403.618304 |
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 | 1253 | 1160 | 206.24 | |||
2 | A1 | 603 | 559 | 133.80 | |||
3 | A1 | 433 | 401 | 0.06 | |||
4 | A1 | 223 | 206 | 0.02 | |||
5 | A2 | 287 | 266 | 0.00 | |||
6 | B1 | 647 | 599 | 361.78 | |||
7 | B1 | 410 | 380 | 0.04 | |||
8 | B2 | 1504 | 1392 | 238.89 | |||
9 | B2 | 381 | 352 | 12.02 |
A | B | C |
---|---|---|
0.11602 | 0.07690 | 0.06391 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.495 |
O2 | 0.000 | 1.255 | 1.173 |
O3 | 0.000 | -1.255 | 1.173 |
Cl4 | 1.554 | 0.000 | -0.785 |
Cl5 | -1.554 | 0.000 | -0.785 |
S1 | O2 | O3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
S1 | 1.4262 | 1.4262 | 2.0132 | 2.0132 | O2 | 1.4262 | 2.5093 | 2.7969 | 2.7969 | O3 | 1.4262 | 2.5093 | 2.7969 | 2.7969 | Cl4 | 2.0132 | 2.7969 | 2.7969 | 3.1076 | Cl5 | 2.0132 | 2.7969 | 2.7969 | 3.1076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 123.219 | O2 | S1 | Cl4 | 107.597 | |
O2 | S1 | Cl5 | 107.597 | O3 | S1 | Cl4 | 107.597 | |
O3 | S1 | Cl5 | 107.597 | Cl4 | S1 | Cl5 | 101.035 |
Electronic state