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

using model chemistry: CISD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CISD/cc-pCVTZ
 hartrees
Energy at 0K-150.666955
Energy at 298.15K 
HF Energy-150.238300
Nuclear repulsion energy32.592301
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 CISD/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CISD/cc-pCVTZ
ABC
21.27620 1.15672 1.09708

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.602 0.000
O2 0.055 0.708 0.000
H3 -0.873 -0.850 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31020.9603
O21.31021.8131
H30.96031.8131

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 104.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability