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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-150.679770
Energy at 298.15K-150.680879
HF Energy-150.237162
Nuclear repulsion energy32.491481
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/cc-pVTZ
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' 3696 3509 46.33      
2 A' 1457 1383 30.13      
3 A' 1233 1171 95.19      

Unscaled Zero Point Vibrational Energy (zpe) 3193.0 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3031.7 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 MP2/cc-pVTZ
ABC
20.68738 1.15338 1.09247

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.606 0.000
O2 0.056 0.709 0.000
H3 -0.891 -0.827 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31530.9717
O21.31531.8040
H30.97171.8040

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 103.117
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability