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

using model chemistry: CCSD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCSD/6-31G
 hartrees
Energy at 0K-150.354308
Energy at 298.15K-150.355335
HF Energy-150.111821
Nuclear repulsion energy29.991526
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 CCSD/6-31G
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' 3477 3280 14.63      
2 A' 1358 1281 49.73      
3 A' 814 768 24.41      

Unscaled Zero Point Vibrational Energy (zpe) 2824.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2664.1 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 CCSD/6-31G
ABC
19.82345 0.96202 0.91749

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.663 0.000
O2 0.056 0.776 0.000
H3 -0.903 -0.907 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.43920.9901
O21.43921.9378
H30.99011.9378

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 104.288
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability