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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-1056.806495
Energy at 298.15K 
HF Energy-1056.208925
Nuclear repulsion energy199.650725
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 MP3=FULL/6-31+G**
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' 1200 1118 249.14      
2 A' 652 607 9.13      
3 A' 474 441 1.53      
4 A' 297 276 0.01      
5 A" 986 919 289.70      
6 A" 393 366 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 2000.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1863.3 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 MP3=FULL/6-31+G**
ABC
0.24960 0.10998 0.07734

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.424 0.000
F2 -0.717 1.434 0.000
Cl3 0.161 -0.454 1.474
Cl4 0.161 -0.454 -1.474

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.33841.71541.7154
F21.33842.55102.5510
Cl31.71542.55102.9471
Cl41.71542.55102.9471

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 112.723 F2 C1 Cl4 112.723
Cl3 C1 Cl4 118.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability