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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-150.601920
Energy at 298.15K-150.603019
HF Energy-150.210387
Nuclear repulsion energy32.053603
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(T)/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' 3627 3492        
2 A' 1492 1436        
3 A' 1131 1089        

Unscaled Zero Point Vibrational Energy (zpe) 3124.5 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 3008.2 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 QCISD(T)/6-311G*
ABC
20.89892 1.11652 1.05989

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.612 0.000
O2 0.055 0.721 0.000
H3 -0.882 -0.872 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.33290.9721
O21.33291.8481
H30.97211.8481

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 105.526
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability