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

using model chemistry: PBEPBEultrafine/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBEultrafine/cc-pCVDZ
 hartrees
Energy at 0K-610.129921
Energy at 298.15K 
HF Energy-610.129921
Nuclear repulsion energy105.491623
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 PBEPBEultrafine/cc-pCVDZ
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 851 851 6.57 26.64 0.21 0.35
2 A1 387 387 15.10 6.55 0.68 0.81
3 B2 968 968 60.18 9.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1103.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1103.1 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 PBEPBEultrafine/cc-pCVDZ
ABC
1.63445 0.29488 0.24981

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.381
O2 0.000 1.337 -0.405
O3 0.000 -1.337 -0.405

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.55061.5506
O21.55062.6736
O31.55062.6736

picture of Chlorine dioxide state 1 conformation 1
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