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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-609.838562
Energy at 298.15K 
HF Energy-609.061527
Nuclear repulsion energy109.726280
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)=FULL/cc-pVTZ
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 941 902        
2 A1 438 419        
3 B2 1099 1053        

Unscaled Zero Point Vibrational Energy (zpe) 1238.8 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1186.8 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 CCSD(T)=FULL/cc-pVTZ
ABC
1.67096 0.32454 0.27176

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.377
O2 0.000 1.274 -0.400
O3 0.000 -1.274 -0.400

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.49251.4925
O21.49252.5485
O31.49252.5485

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 117.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability