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 | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -535.170459 |
Energy at 298.15K | |
HF Energy | -534.999980 |
Nuclear repulsion energy | 44.343910 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 817 | 817 | 16.75 | 7.70 | 0.35 | 0.52 |
B |
---|
0.58315 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | -1.104 |
Cl2 | 0.000 | 0.000 | 0.519 |
O1 | Cl2 | |
---|---|---|
O1 | 1.6230 | Cl2 | 1.6230 |