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

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-634.366325
Energy at 298.15K-634.367109
HF Energy-633.668096
Nuclear repulsion energy102.580669
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 CCD/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' 973 908 21.13      
2 A' 762 712 2.62      
3 A' 397 371 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 1066.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 995.4 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 CCD/cc-pVTZ
ABC
1.71131 0.21187 0.18853

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.735 -0.693 0.000
O2 0.000 0.818 0.000
F3 1.388 0.581 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.68012.4764
O21.68011.4084
F32.47641.4084

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 106.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability