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 | -1317.205952 |
Energy at 298.15K | -1317.206381 |
HF Energy | -1316.570015 |
Nuclear repulsion energy | 189.964518 |
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 | 522 | 522 | ||||
2 | A1 | 204 | 204 | ||||
3 | B2 | 521 | 521 |
A | B | C |
---|---|---|
0.47617 | 0.09593 | 0.07985 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.864 |
Cl2 | 0.000 | 1.585 | -0.406 |
Cl3 | 0.000 | -1.585 | -0.406 |
S1 | Cl2 | Cl3 | |
---|---|---|---|
S1 | 2.0313 | 2.0313 | Cl2 | 2.0313 | 3.1702 | Cl3 | 2.0313 | 3.1702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | Cl3 | 102.586 |