All results from a given calculation for HO2 (Hydroperoxy radical)
using model chemistry: MP3/cc-pCVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A" |
Energy calculated at MP3/cc-pCVTZ
| | hartrees |
| Energy at 0K | -150.693561 |
| Energy at 298.15K | |
| HF Energy | -150.238143 |
| Nuclear repulsion energy | 32.535847 |
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 MP3/cc-pCVTZ
Geometric Data calculated at MP3/cc-pCVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.055 |
-0.603 |
0.000 |
| O2 |
0.055 |
0.709 |
0.000 |
| H3 |
-0.877 |
-0.849 |
0.000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
| O1 | | 1.3121 | 0.9639 |
O2 | 1.3121 | | 1.8157 | H3 | 0.9639 | 1.8157 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
O1 |
H3 |
104.800 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability