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

using model chemistry: CCSD(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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-150.601116
Energy at 298.15K-150.602217
HF Energy-150.210536
Nuclear repulsion energy32.106380
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 CCSD(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' 3628 3492        
2 A' 1496 1440        
3 A' 1148 1105        

Unscaled Zero Point Vibrational Energy (zpe) 3135.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3018.6 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 CCSD(T)/6-311G*
ABC
20.92772 1.12068 1.06372

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.611 0.000
O2 0.055 0.720 0.000
H3 -0.881 -0.872 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.33030.9720
O21.33031.8468
H30.97201.8468

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 105.620
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability