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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-149.589669
Energy at 298.15K-149.590736
HF Energy-149.352201
Nuclear repulsion energy29.388521
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 QCISD/3-21G
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' 3311 3209 4.05      
2 A' 1298 1258 48.38      
3 A' 980 950 18.78      

Unscaled Zero Point Vibrational Energy (zpe) 2794.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2708.5 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 QCISD/3-21G
ABC
18.62086 0.92414 0.88045

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.653 0.000
O2 0.056 0.772 0.000
H3 -0.901 -0.948 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.42531.0013
O21.42531.9683
H31.00131.9683

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 107.119
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability