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

using model chemistry: MP4=FULL/cc-pV(D+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 MP4=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-609.606368
Energy at 298.15K 
HF Energy-608.972807
Nuclear repulsion energy107.889506
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 MP4=FULL/cc-pV(D+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 910 910        
2 A1 410 410        
3 B2 1052 1052        

Unscaled Zero Point Vibrational Energy (zpe) 1186.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1186.0 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 MP4=FULL/cc-pV(D+d)Z
ABC
1.79654 0.30414 0.26010

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.363
O2 0.000 1.316 -0.386
O3 0.000 -1.316 -0.386

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.51471.5147
O21.51472.6326
O31.51472.6326

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 120.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability