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

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-150.650170
Energy at 298.15K-150.651275
HF Energy-150.217762
Nuclear repulsion energy32.280121
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 MP4=FULL/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' 3717 3574        
2 A' 1445 1390        
3 A' 1195 1149        

Unscaled Zero Point Vibrational Energy (zpe) 3178.4 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 3056.0 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 MP4=FULL/6-311G**
ABC
20.78617 1.13512 1.07634

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.608 0.000
O2 0.055 0.715 0.000
H3 -0.883 -0.853 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.32310.9697
O21.32311.8269
H30.96971.8269

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 104.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability