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

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-150.572624
Energy at 298.15K-150.573734
HF Energy-150.205696
Nuclear repulsion energy32.624987
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 ROMP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3695 3695        
2 A' 1522 1522        
3 A' 1224 1224        

Unscaled Zero Point Vibrational Energy (zpe) 3220.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3220.8 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 ROMP2/6-311G*
ABC
21.20535 1.16164 1.10131

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.598 0.000
O2 0.055 0.707 0.000
H3 -0.876 -0.869 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.30530.9695
O21.30531.8306
H30.96951.8306

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 106.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.398      
2 O -0.044      
3 H 0.442      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  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> (average value of r2) Å2
<r2> 14.954
(<r2>)1/2 3.867