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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-150.372108
Energy at 298.15K-150.373226
HF Energy-150.159573
Nuclear repulsion energy30.890795
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 MP2/LANL2DZ
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' 3522 3392 16.84      
2 A' 1470 1416 79.88      
3 A' 1398 1347 96.43      

Unscaled Zero Point Vibrational Energy (zpe) 3195.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3077.2 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 MP2/LANL2DZ
ABC
20.29281 1.03050 0.98070

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.635 0.000
O2 0.056 0.751 0.000
H3 -0.896 -0.924 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.38600.9943
O21.38601.9260
H30.99431.9260

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 106.868
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability