return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ClOO (chloroperoxy radical)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-609.655208
Energy at 298.15K-609.656196
HF Energy-609.064620
Nuclear repulsion energy97.301585
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=FULL/6-311G*
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' 1785 1691 149.68      
2 A' 1116 1057 40.90      
3 A' 514 487 4.37      

Unscaled Zero Point Vibrational Energy (zpe) 1707.8 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1617.5 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=FULL/6-311G*
ABC
2.44017 0.22014 0.20193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.594 -0.802 0.000
O2 0.000 0.813 0.000
O3 1.261 0.891 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.72002.5110
O21.72001.2638
O32.51101.2638

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 113.734
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability