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 | -1316.923588 |
Energy at 298.15K | -1316.923928 |
HF Energy | -1316.515457 |
Nuclear repulsion energy | 188.245851 |
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 | 527 | 500 | 12.77 | |||
2 | A1 | 208 | 197 | 0.80 | |||
3 | B2 | 525 | 498 | 67.63 |
A | B | C |
---|---|---|
0.47168 | 0.09387 | 0.07829 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.868 |
Cl2 | 0.000 | 1.602 | -0.408 |
Cl3 | 0.000 | -1.602 | -0.408 |
S1 | Cl2 | Cl3 | |
---|---|---|---|
S1 | 2.0485 | 2.0485 | Cl2 | 2.0485 | 3.2048 | Cl3 | 2.0485 | 3.2048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | Cl3 | 102.927 |