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: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-150.519190
Energy at 298.15K-150.520298
HF Energy-150.188011
Nuclear repulsion energy32.486536
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 CID/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' 3808 3519 42.02      
2 A' 1509 1395 41.09      
3 A' 1210 1118 70.91      

Unscaled Zero Point Vibrational Energy (zpe) 3263.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3015.3 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 CID/cc-pVDZ
ABC
20.90272 1.15145 1.09133

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.603 0.000
O2 0.055 0.710 0.000
H3 -0.881 -0.853 0.000

Atom - Atom Distances (Å)
  O1 O2 H3
O11.31310.9688
O21.31311.8214
H30.96881.8214

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 104.912
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability