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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at PM3
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' 3884 3783 0.98      
2 A' 1687 1643 0.18      
3 A' 1322 1288 53.50      

Unscaled Zero Point Vibrational Energy (zpe) 3446.4 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 3356.8 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 PM3
ABC
22.14042 1.23081 1.16600

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 -0.579 0.000
O2 0.054 0.687 0.000
H3 -0.859 -0.867 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.26590.9569
O21.26591.8020
H30.95691.8020

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 107.510
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.108101
HF Energy0.108101
Nuclear repulsion energy38.929027
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
1.15614

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.529
O2 0.000 0.000 0.710
H3 0.000 0.000 -1.444

Atom - Atom Distances (Å)
  O1 O2 H3
O11.23920.9145
O21.23922.1537
H30.91452.1537

picture of Hydroperoxy radical state 1 conformation 2
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability