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All results from a given calculation for ClOO (chloroperoxy radical)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-46.076443
Energy at 298.15K-46.077385
HF Energy-45.811574
Nuclear repulsion energy34.975835
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/CEP-121G
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' 3108 3033 5207.00      
2 A' 1101 1075 47.04      
3 A' 450 439 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 2329.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2273.4 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/CEP-121G
ABC
2.06868 0.20669 0.18792

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.135 -0.695 0.000
O2 0.000 0.621 0.000
O3 1.324 0.191 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.73782.6140
O21.73781.3922
O32.61401.3922

picture of chloroperoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 O3 112.797
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability