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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-597.245977
Energy at 298.15K-597.245553
HF Energy-596.724462
Nuclear repulsion energy84.550668
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(T)=FULL/aug-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' 1086 1054        
2 A' 743 720        
3 A' 433 420        

Unscaled Zero Point Vibrational Energy (zpe) 1130.6 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 1096.8 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
2.20707 0.20879 0.19074

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.911 0.000
F2 1.318 0.744 0.000
Cl3 -0.698 -0.715 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.32831.7693
F21.32832.4885
Cl31.76932.4885

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability