return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-150.520051
Energy at 298.15K-150.521157
HF Energy-150.180763
Nuclear repulsion energy32.123353
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 MP2/6-31+G**
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' 3700 3480 49.14      
2 A' 1446 1360 28.06      
3 A' 1219 1147 107.79      

Unscaled Zero Point Vibrational Energy (zpe) 3182.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 2993.5 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 MP2/6-31+G**
ABC
20.50962 1.12493 1.06643

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.056 -0.611 0.000
O2 0.056 0.718 0.000
H3 -0.891 -0.854 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.32870.9772
O21.32871.8345
H30.97721.8345

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 104.387
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability