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

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-150.605862
Energy at 298.15K-150.606951
HF Energy-150.201000
Nuclear repulsion energy31.698206
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 QCISD(T)=FULL/aug-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' 3620 3512        
2 A' 1422 1379        
3 A' 1062 1031        

Unscaled Zero Point Vibrational Energy (zpe) 3052.1 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 2960.9 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
20.20710 1.09199 1.03601

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.622 0.000
O2 0.056 0.729 0.000
H3 -0.895 -0.854 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.35050.9785
O21.35051.8458
H30.97851.8458

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 103.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability