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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-150.660489
Energy at 298.15K-150.661600
HF Energy-150.237647
Nuclear repulsion energy32.578603
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-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' 3841 3572 45.66      
2 A' 1511 1405 43.79      
3 A' 1231 1145 58.77      

Unscaled Zero Point Vibrational Energy (zpe) 3291.8 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3060.7 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 CISD/cc-pVTZ
ABC
21.26623 1.15578 1.09620

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.602 0.000
O2 0.055 0.709 0.000
H3 -0.874 -0.851 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31060.9610
O21.31061.8150
H30.96101.8150

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 105.023
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability