return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/cc-pCVTZ
 hartrees
Energy at 0K-150.693821
Energy at 298.15K 
HF Energy-150.238046
Nuclear repulsion energy32.501778
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/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pCVTZ
ABC
20.99206 1.15170 1.09180

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

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 -0.879 -0.850 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31320.9659
O21.31321.8177
H30.96591.8177

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 104.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability