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

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-149.573715
Energy at 298.15K-149.574834
HF Energy-149.352713
Nuclear repulsion energy30.340937
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/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' 3393 3299 2.39      
2 A' 1458 1418 11.22      
3 A' 1405 1366 97.35      

Unscaled Zero Point Vibrational Energy (zpe) 3128.4 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3041.7 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 CCD/3-21G
ABC
19.26936 0.99278 0.94414

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.057 -0.654 0.000
O2 0.057 0.764 0.000
H3 -0.915 -0.883 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.41760.9993
O21.41761.9125
H30.99931.9125

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 103.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability