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

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-634.212562
Energy at 298.15K-634.213271
HF Energy-633.649474
Nuclear repulsion energy100.581993
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 MP2/TZVP
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' 853 808 20.94      
2 A' 717 680 11.20      
3 A' 370 351 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 970.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 919.5 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 MP2/TZVP
ABC
1.63769 0.20388 0.18131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.754 -0.699 0.000
O2 0.000 0.831 0.000
F3 1.424 0.582 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.70612.5268
O21.70611.4456
F32.52681.4456

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 106.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability