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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -609.794656 |
Energy at 298.15K | |
HF Energy | -609.069808 |
Nuclear repulsion energy | 110.410462 |
A | B | C |
---|---|---|
1.74481 | 0.32550 | 0.27433 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.369 |
O2 | 0.000 | 1.272 | -0.392 |
O3 | 0.000 | -1.272 | -0.392 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.4823 | 1.4823 | O2 | 1.4823 | 2.5447 | O3 | 1.4823 | 2.5447 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | O3 | 118.268 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | 1.197 | |||
2 | O | -0.599 | |||
3 | O | -0.599 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 45.482 |
---|---|
(<r2>)1/2 | 6.744 |