return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CFCl (chlorofluoromethylene)

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-597.222047
Energy at 298.15K-597.221676
HF Energy-596.760051
Nuclear repulsion energy85.975486
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' 1208 1145 302.70      
2 A' 780 739 290.63      
3 A' 465 441 15.53      

Unscaled Zero Point Vibrational Energy (zpe) 1226.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1162.3 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
2.33163 0.21459 0.19650

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)
C1 0.000 0.893 0.000
F2 1.289 0.749 0.000
Cl3 -0.682 -0.712 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.29721.7441
F21.29722.4535
Cl31.74412.4535

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability