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 | -994.236019 |
Energy at 298.15K | -994.236602 |
Nuclear repulsion energy | 136.469571 |
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 | 621 | 593 | 0.07 | |||
2 | A1 | 296 | 283 | 0.19 | |||
3 | B2 | 682 | 651 | 4.66 |
A | B | C |
---|---|---|
1.38992 | 0.11696 | 0.10788 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.781 |
Cl2 | 0.000 | 1.436 | -0.184 |
Cl3 | 0.000 | -1.436 | -0.184 |
O1 | Cl2 | Cl3 | |
---|---|---|---|
O1 | 1.7299 | 1.7299 | Cl2 | 1.7299 | 2.8712 | Cl3 | 1.7299 | 2.8712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | O1 | Cl3 | 112.169 |