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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-150.698951
Energy at 298.15K-150.700059
HF Energy-150.240358
Nuclear repulsion energy32.474365
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 CCD/aug-cc-pVTZ
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' 3732 3572 40.77      
2 A' 1487 1423 40.82      
3 A' 1203 1151 72.91      

Unscaled Zero Point Vibrational Energy (zpe) 3211.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3073.2 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 CCD/aug-cc-pVTZ
ABC
20.94479 1.15013 1.09026

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.603 0.000
O2 0.055 0.710 0.000
H3 -0.880 -0.854 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31370.9682
O21.31371.8225
H30.96821.8225

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 104.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability