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

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-1056.903263
Energy at 298.15K 
HF Energy-1056.300626
Nuclear repulsion energy199.291221
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 ROMP2/TZVP
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' 1185 1185        
2 A' 649 649        
3 A' 481 481        
4 A' 292 292        
5 A" 943 943        
6 A" 392 392        

Unscaled Zero Point Vibrational Energy (zpe) 1971.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1971.4 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 ROMP2/TZVP
ABC
0.24841 0.10965 0.07710

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.438 0.000
F2 -0.718 1.434 0.000
Cl3 0.162 -0.457 1.476
Cl4 0.162 -0.457 -1.476

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32851.72551.7255
F21.32852.55422.5542
Cl31.72552.55422.9511
Cl41.72552.55422.9511

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 112.868 F2 C1 Cl4 112.868
Cl3 C1 Cl4 117.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.306      
2 F -0.195      
3 Cl -0.055      
4 Cl -0.055      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 128.763
(<r2>)1/2 11.347