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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-609.196872
Energy at 298.15K-609.197801
HF Energy-608.921481
Nuclear repulsion energy93.286196
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 MP2/6-31G
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' 3056 2924 5629.19      
2 A' 1047 1002 43.73      
3 A' 450 431 1.97      

Unscaled Zero Point Vibrational Energy (zpe) 2276.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2178.3 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 MP2/6-31G
ABC
2.03531 0.20763 0.18841

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.654 -0.784 0.000
O2 0.000 0.832 0.000
O3 1.389 0.834 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.74322.6057
O21.74321.3890
O32.60571.3890

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 112.098
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability