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: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-610.551742
Energy at 298.15K-610.551810
HF Energy-610.551742
Nuclear repulsion energy81.900535
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 B3LYP/TZVP
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' 1591 1536 188.23      
2 A' 284 274 0.08      
3 A' 114 110 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 994.2 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 959.8 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 B3LYP/TZVP
ABC
2.52209 0.13376 0.12702

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.546 -1.186 0.000
O2 0.000 1.114 0.000
O3 1.161 1.407 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl12.36463.1049
O22.36461.1973
O33.10491.1973

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 117.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability