return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-597.390932
Energy at 298.15K-597.390548
HF Energy-596.766763
Nuclear repulsion energy86.058592
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 CCSD(T)/6-311+G(3df,2p)
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' 1184 1168        
2 A' 772 762        
3 A' 455 449        

Unscaled Zero Point Vibrational Energy (zpe) 1205.2 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 1189.4 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 CCSD(T)/6-311+G(3df,2p)
ABC
2.33658 0.21498 0.19686

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.892 0.000
F2 1.288 0.748 0.000
Cl3 -0.682 -0.711 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.29641.7420
F21.29642.4514
Cl31.74202.4514

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability