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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-597.196887
Energy at 298.15K-597.196477
HF Energy-596.711906
Nuclear repulsion energy84.682224
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 MP4=FULL/cc-pVDZ
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' 1163 1123        
2 A' 749 723        
3 A' 438 423        

Unscaled Zero Point Vibrational Energy (zpe) 1174.8 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1133.8 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 MP4=FULL/cc-pVDZ
ABC
2.24567 0.20849 0.19078

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
F2 1.305 0.761 0.000
Cl3 -0.691 -0.725 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.31341.7771
F21.31342.4874
Cl31.77712.4874

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability