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

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-150.543184
Energy at 298.15K-150.544290
HF Energy-150.187836
Nuclear repulsion energy32.399609
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 MP3=FULL/cc-pVDZ
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' 3763 3539 36.22      
2 A' 1492 1403 39.26      
3 A' 1192 1121 74.34      

Unscaled Zero Point Vibrational Energy (zpe) 3223.6 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3031.1 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 MP3=FULL/cc-pVDZ
ABC
20.72906 1.14561 1.08561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.605 0.000
O2 0.055 0.712 0.000
H3 -0.885 -0.851 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31670.9715
O21.31671.8236
H30.97151.8236

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 104.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability