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All results from a given calculation for HO2 (Hydroperoxy radical)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-150.562722
Energy at 298.15K-150.563834
HF Energy-150.211762
Nuclear repulsion energy32.587906
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 CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3805 3521 19.60      
2 A' 1562 1446 41.47      
3 A' 1236 1144 54.34      

Unscaled Zero Point Vibrational Energy (zpe) 3301.6 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3055.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
21.50135 1.15569 1.09674

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 -0.600 0.000
O2 0.054 0.709 0.000
H3 -0.870 -0.867 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.30910.9619
O21.30911.8271
H30.96191.8271

picture of Hydroperoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 H3 106.118
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability