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 | -994.161055 |
Energy at 298.15K | -994.161613 |
HF Energy | -993.663107 |
Nuclear repulsion energy | 135.821126 |
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 | 626 | 602 | ||||
2 | A1 | 291 | 280 | ||||
3 | B2 | 664 | 639 |
A | B | C |
---|---|---|
1.33043 | 0.11679 | 0.10736 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.799 |
Cl2 | 0.000 | 1.437 | -0.188 |
Cl3 | 0.000 | -1.437 | -0.188 |
O1 | Cl2 | Cl3 | |
---|---|---|---|
O1 | 1.7428 | 1.7428 | Cl2 | 1.7428 | 2.8732 | Cl3 | 1.7428 | 2.8732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | O1 | Cl3 | 111.042 |
Electronic state