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

using model chemistry: MP4/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-634.410367
Energy at 298.15K-634.411053
HF Energy-633.664718
Nuclear repulsion energy101.084843
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 MP4/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 A' 801 801        
2 A' 700 700        
3 A' 368 368        

Unscaled Zero Point Vibrational Energy (zpe) 935.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 935.0 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 MP4/cc-pV(T+d)Z
ABC
1.62378 0.20694 0.18355

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.756 -0.683 0.000
O2 0.000 0.826 0.000
F3 1.428 0.556 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.68792.5113
O21.68791.4536
F32.51131.4536

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 105.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability