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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1057.126172
Energy at 298.15K 
HF Energy-1056.334033
Nuclear repulsion energy199.880416
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/cc-pVTZ
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' 1228 1156 230.96      
2 A' 631 594 9.11      
3 A' 471 443 0.93      
4 A' 287 270 0.02      
5 A" 957 901 267.43      
6 A" 390 367 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 1981.5 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1865.0 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/cc-pVTZ
ABC
0.24876 0.11053 0.07751

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.158 0.436 0.000
F2 -0.700 1.441 0.000
Cl3 0.158 -0.458 1.470
Cl4 0.158 -0.458 -1.470

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32121.72071.7207
F21.32122.55032.5503
Cl31.72072.55032.9399
Cl41.72072.55032.9399

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 113.291 F2 C1 Cl4 113.291
Cl3 C1 Cl4 117.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability