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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: QCISD(TQ)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(TQ)/6-31G*
 hartrees
Energy at 0K-597.131180
Energy at 298.15K-597.130782
HF Energy-596.680539
Nuclear repulsion energy85.303113
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 QCISD(TQ)/6-31G*
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' 1208 1208        
2 A' 777 777        
3 A' 444 444        

Unscaled Zero Point Vibrational Energy (zpe) 1214.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1214.6 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 QCISD(TQ)/6-31G*
ABC
2.24612 0.21245 0.19410

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.905 0.000
F2 1.303 0.741 0.000
Cl3 -0.690 -0.712 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.31341.7576
F21.31342.4659
Cl31.75762.4659

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 105.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability