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

using model chemistry: MP4/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP4/6-31G**
 hartrees
Energy at 0K-150.533807
Energy at 298.15K-150.534909
HF Energy-150.175122
Nuclear repulsion energy31.904782
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 MP4/6-31G**
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' 3704 3496        
2 A' 1444 1362        
3 A' 1184 1117        

Unscaled Zero Point Vibrational Energy (zpe) 3165.4 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 2987.5 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 MP4/6-31G**
ABC
20.43162 1.10703 1.05013

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.617 0.000
O2 0.056 0.724 0.000
H3 -0.890 -0.854 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.34060.9752
O21.34061.8398
H30.97521.8398

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 104.092
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability