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 OClO (Chlorine dioxide)

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-609.584869
Energy at 298.15K 
HF Energy-609.008911
Nuclear repulsion energy107.103622
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 QCISD/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 A1 855 817 4.30      
2 A1 412 393 22.14      
3 B2 1000 955 65.42      

Unscaled Zero Point Vibrational Energy (zpe) 1133.4 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1082.7 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 QCISD/TZVP
ABC
1.53244 0.31300 0.25991

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.393
O2 0.000 1.298 -0.418
O3 0.000 -1.298 -0.418

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.53041.5304
O21.53042.5951
O31.53042.5951

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 115.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability