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All results from a given calculation for CFCl2 (dichlorofluoromethyl radical)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-1057.013025
Energy at 298.15K 
HF Energy-1056.222220
Nuclear repulsion energy200.634679
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=FULL/6-31G(2df,p)
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' 1263 1189 206.76      
2 A' 632 595 8.84      
3 A' 469 442 1.14      
4 A' 289 272 0.07      
5 A" 974 917 265.28      
6 A" 393 370 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 2009.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1892.3 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 CCSD=FULL/6-31G(2df,p)
ABC
0.25087 0.11125 0.07804

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.155 0.434 0.000
F2 -0.690 1.438 0.000
Cl3 0.155 -0.457 1.465
Cl4 0.155 -0.457 -1.465

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.31271.71501.7150
F21.31272.54062.5406
Cl31.71502.54062.9307
Cl41.71502.54062.9307

picture of dichlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 113.432 F2 C1 Cl4 113.432
Cl3 C1 Cl4 117.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability