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

using model chemistry: QCISD(T)=FULL/6-31G*

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)=FULL/6-31G*
 hartrees
Energy at 0K-150.530941
Energy at 298.15K-150.532033
HF Energy-150.168023
Nuclear repulsion energy31.615424
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)=FULL/6-31G*
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' 3549 3549        
2 A' 1444 1444        
3 A' 1103 1103        

Unscaled Zero Point Vibrational Energy (zpe) 3048.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3048.3 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)=FULL/6-31G*
ABC
19.97885 1.08772 1.03156

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.623 0.000
O2 0.056 0.730 0.000
H3 -0.900 -0.860 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.35270.9853
O21.35271.8552
H30.98531.8552

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 103.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability