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

using model chemistry: CCSD(T)/cc-pVQZ

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(T)/cc-pVQZ
 hartrees
Energy at 0K-609.862185
Energy at 298.15K 
HF Energy-609.088036
Nuclear repulsion energy110.469504
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(T)/cc-pVQZ
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 960 931        
2 A1 449 435        
3 B2 1119 1085        

Unscaled Zero Point Vibrational Energy (zpe) 1263.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1225.6 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(T)/cc-pVQZ
ABC
1.69052 0.32914 0.27550

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.375
O2 0.000 1.265 -0.398
O3 0.000 -1.265 -0.398

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48251.4825
O21.48252.5306
O31.48252.5306

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 117.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability