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 | -1316.903291 |
Energy at 298.15K | -1316.903623 |
HF Energy | -1316.505484 |
Nuclear repulsion energy | 187.875176 |
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 | 526 | 501 | 11.20 | |||
2 | A1 | 205 | 195 | 0.61 | |||
3 | B2 | 521 | 497 | 64.21 |
A | B | C |
---|---|---|
0.46678 | 0.09376 | 0.07807 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.872 |
Cl2 | 0.000 | 1.603 | -0.411 |
Cl3 | 0.000 | -1.603 | -0.411 |
S1 | Cl2 | Cl3 | |
---|---|---|---|
S1 | 2.0535 | 2.0535 | Cl2 | 2.0535 | 3.2068 | Cl3 | 2.0535 | 3.2068 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | Cl3 | 102.671 |