All results from a given calculation for ClOO (chloroperoxy radical)
using model chemistry: QCISD/3-21G
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A" |
Energy calculated at QCISD/3-21G
| | hartrees |
| Energy at 0K | -606.330573 |
| Energy at 298.15K | |
| HF Energy | -606.046950 |
| Nuclear repulsion energy | 74.110434 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/3-21G
Geometric Data calculated at QCISD/3-21G
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-0.670 |
-0.850 |
0.000 |
| O2 |
0.000 |
0.887 |
0.000 |
| O3 |
1.424 |
0.919 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
O3 |
| Cl1 | | 1.8610 | 2.7409 |
O2 | 1.8610 | | 1.4241 | O3 | 2.7409 | 1.4241 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
O2 |
O3 |
112.410 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability