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

using model chemistry: CCSD/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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-150.708049
Energy at 298.15K-150.709152
HF Energy-150.239841
Nuclear repulsion energy32.196676
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 CCSD/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' 3698 3535 35.46      
2 A' 1461 1396 42.06      
3 A' 1164 1112 31.54      

Unscaled Zero Point Vibrational Energy (zpe) 3161.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3021.7 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 CCSD/aug-cc-pVTZ
ABC
20.75867 1.12847 1.07029

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.610 0.000
O2 0.055 0.717 0.000
H3 -0.884 -0.855 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.32700.9703
O21.32701.8308
H30.97031.8308

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 104.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability