Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1316.863224 |
Energy at 298.15K | -1316.863508 |
HF Energy | -1316.434356 |
Nuclear repulsion energy | 187.720322 |
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 | 503 | 482 | ||||
2 | A1 | 202 | 193 | ||||
3 | B2 | 503 | 483 |
A | B | C |
---|---|---|
0.47254 | 0.09308 | 0.07776 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.867 |
Cl2 | 0.000 | 1.609 | -0.408 |
Cl3 | 0.000 | -1.609 | -0.408 |
S1 | Cl2 | Cl3 | |
---|---|---|---|
S1 | 2.0532 | 2.0532 | Cl2 | 2.0532 | 3.2185 | Cl3 | 2.0532 | 3.2185 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | Cl3 | 103.217 |