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All results from a given calculation for ClOF (Chlorine hypofluorite)

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-634.953073
Energy at 298.15K-634.953790
HF Energy-634.708204
Nuclear repulsion energy101.434175
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-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 A' 859 821 40.00      
2 A' 716 684 19.20      
3 A' 376 360 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 975.3 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 932.2 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-pVTZ
ABC
1.67637 0.20686 0.18414

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.751 -0.690 0.000
O2 0.000 0.819 0.000
F3 1.418 0.575 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.68532.5105
O21.68531.4389
F32.51051.4389

picture of Chlorine hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 F3 106.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability