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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1051.743634
Energy at 298.15K 
HF Energy-1051.285972
Nuclear repulsion energy196.777789
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 MP2/3-21G*
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' 1183 1125 165.01 0.77 0.65 0.79
2 A' 588 559 17.73 14.13 0.08 0.15
3 A' 452 430 2.67 2.85 0.51 0.68
4 A' 292 278 0.29 5.15 0.61 0.76
5 A" 868 825 314.99 1.70 0.75 0.86
6 A" 363 345 0.40 3.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1872.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1781.2 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 MP2/3-21G*
ABC
0.23411 0.10925 0.07546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.441 0.000
F2 -0.721 1.488 0.000
Cl3 0.162 -0.472 1.478
Cl4 0.162 -0.472 -1.478

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.37011.73731.7373
F21.37012.60912.6091
Cl31.73732.60912.9567
Cl41.73732.60912.9567

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 113.680 F2 C1 Cl4 113.680
Cl3 C1 Cl4 116.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability