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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-609.862213
Energy at 298.15K-609.863191
Nuclear repulsion energy97.673834
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/cc-pV(T+d)Z
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' 1596 1513 45.70      
2 A' 1110 1052 30.72      
3 A' 501 475 3.25      

Unscaled Zero Point Vibrational Energy (zpe) 1603.3 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1520.1 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/cc-pV(T+d)Z
ABC
2.41616 0.22277 0.20396

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.593 -0.795 0.000
O2 0.000 0.813 0.000
O3 1.260 0.877 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.71402.4958
O21.71401.2613
O32.49581.2613

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 113.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability