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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1056.740249
Energy at 298.15K 
HF Energy-1056.200840
Nuclear repulsion energy199.521268
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 MP2/6-31G**
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' 1209 1133 237.38 0.79 0.43 0.60
2 A' 657 615 14.48 11.32 0.07 0.14
3 A' 478 448 1.46 2.49 0.50 0.67
4 A' 297 278 0.06 4.64 0.62 0.77
5 A" 967 905 320.71 1.26 0.75 0.86
6 A" 388 363 0.70 2.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1998.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1871.3 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 MP2/6-31G**
ABC
0.24747 0.11040 0.07739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.164 0.434 0.000
F2 -0.727 1.434 0.000
Cl3 0.164 -0.456 1.470
Cl4 0.164 -0.456 -1.470

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.33861.71911.7191
F21.33862.55502.5550
Cl31.71912.55502.9408
Cl41.71912.55502.9408

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 112.762 F2 C1 Cl4 112.762
Cl3 C1 Cl4 117.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability