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

using model chemistry: CCSD=FULL/6-31G*

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*
 hartrees
Energy at 0K-1056.795679
Energy at 298.15K 
HF Energy-1056.200945
Nuclear repulsion energy199.309523
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*
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' 1230 1169 225.06      
2 A' 647 614 11.34      
3 A' 466 443 1.84      
4 A' 295 280 0.11      
5 A" 976 927 282.68      
6 A" 389 369 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 2001.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1901.0 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*
ABC
0.24774 0.10987 0.07711

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.431 0.000
F2 -0.715 1.439 0.000
Cl3 0.161 -0.457 1.474
Cl4 0.161 -0.457 -1.474

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.33571.72121.7212
F21.33572.55692.5569
Cl31.72122.55692.9485
Cl41.72122.55692.9485

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 112.925 F2 C1 Cl4 112.925
Cl3 C1 Cl4 117.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability