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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: CCSD/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCSD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-609.782148
Energy at 298.15K 
HF Energy-609.085561
Nuclear repulsion energy111.787185
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 CCSD/aug-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 A1 2314 2314 2033.21      
2 A1 686i 686i 236.49      
3 B2 2816 2816 4404233.00      

Unscaled Zero Point Vibrational Energy (zpe) 2221.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2221.7 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 CCSD/aug-cc-pV(T+d)Z
ABC
1.71440 0.33806 0.28238

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.372
O2 0.000 1.249 -0.395
O3 0.000 -1.249 -0.395

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46541.4654
O21.46542.4970
O31.46542.4970

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 116.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability