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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-610.374812
Energy at 298.15K 
HF Energy-610.097238
Nuclear repulsion energy110.366850
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 B2PLYP=FULL/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 952 952 13.17 719.90 0.39 0.56
2 A1 441 441 12.99 2.70 0.67 0.80
3 B2 1107 1107 168.49 1.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1249.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1249.4 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 B2PLYP=FULL/aug-cc-pV(T+d)Z
ABC
1.71899 0.32664 0.27448

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.371
O2 0.000 1.270 -0.395
O3 0.000 -1.270 -0.395

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48331.4833
O21.48332.5403
O31.48332.5403

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 117.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability