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

using model chemistry: B2PLYP=FULL/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/cc-pV(T+d)Z
 hartrees
Energy at 0K-610.360173
Energy at 298.15K 
HF Energy-610.090383
Nuclear repulsion energy110.465460
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/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 957 957 13.31 649.72 0.37 0.54
2 A1 443 443 15.17 3.52 0.72 0.84
3 B2 1118 1118 148.13 0.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1259.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1259.0 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 B2PLYP=FULL/cc-pV(T+d)Z
ABC
1.73464 0.32650 0.27478

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.370
O2 0.000 1.270 -0.393
O3 0.000 -1.270 -0.393

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48181.4818
O21.48182.5409
O31.48182.5409

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 118.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability