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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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=FULLultrafine/6-311G*
 hartrees
Energy at 0K-597.861407
Energy at 298.15K 
HF Energy-597.682745
Nuclear repulsion energy85.412044
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=FULLultrafine/6-311G*
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' 1194 1194 282.21      
2 A' 744 744 251.42      
3 A' 443 443 20.47      

Unscaled Zero Point Vibrational Energy (zpe) 1190.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1190.2 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=FULLultrafine/6-311G*
ABC
2.30468 0.21155 0.19376

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.906 0.000
F2 1.287 0.764 0.000
Cl3 -0.682 -0.724 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.29521.7672
F21.29522.4679
Cl31.76722.4679

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability