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/SDD

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/SDD
 hartrees
Energy at 0K-596.873331
Energy at 298.15K-596.872772
HF Energy-596.621107
Nuclear repulsion energy80.029881
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/SDD
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' 974 940 299.67      
2 A' 648 626 231.94      
3 A' 367 355 13.58      

Unscaled Zero Point Vibrational Energy (zpe) 994.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 960.3 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/SDD
ABC
1.95650 0.18745 0.17106

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.974 0.000
F2 1.382 0.791 0.000
Cl3 -0.731 -0.762 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.39371.8837
F21.39372.6225
Cl31.88372.6225

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 105.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability