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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-1056.390304
Energy at 298.15K 
HF Energy-1056.095100
Nuclear repulsion energy190.212529
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=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' 1104 1049 206.98 1.28 0.74 0.85
2 A' 564 536 24.01 17.97 0.09 0.16
3 A' 428 407 3.00 6.32 0.41 0.58
4 A' 262 249 0.27 8.16 0.62 0.76
5 A" 831 790 294.31 4.03 0.75 0.86
6 A" 349 331 0.61 4.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1769.1 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1680.8 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=FULL/6-31G
ABC
0.22764 0.09963 0.07032

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.175 0.470 0.000
F2 -0.776 1.481 0.000
Cl3 0.175 -0.475 1.547
Cl4 0.175 -0.475 -1.547

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.38741.81341.8134
F21.38742.66922.6692
Cl31.81342.66923.0946
Cl41.81342.66923.0946

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 112.326 F2 C1 Cl4 112.326
Cl3 C1 Cl4 117.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability