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

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-610.181313
Energy at 298.15K-610.182113
HF Energy-610.006749
Nuclear repulsion energy93.503705
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 B2PLYP=FULL/6-31+G**
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' 1323 1258 261.21      
2 A' 710 675 99.15      
3 A' 428 407 11.89      

Unscaled Zero Point Vibrational Energy (zpe) 1230.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1169.8 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 B2PLYP=FULL/6-31+G**
ABC
2.43542 0.19837 0.18343

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.599 -0.844 0.000
O2 0.000 0.825 0.000
O3 1.272 0.969 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.77372.6061
O21.77371.2806
O32.60611.2806

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 116.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability