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

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-1056.912029
Energy at 298.15K 
HF Energy-1056.268702
Nuclear repulsion energy197.806953
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 QCISD/aug-cc-pVDZ
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' 1145 1109 216.77      
2 A' 631 611 7.95      
3 A' 467 452 0.66      
4 A' 285 276 0.00      
5 A" 937 908 265.37      
6 A" 380 368 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 1922.1 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1861.9 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 QCISD/aug-cc-pVDZ
ABC
0.24335 0.10852 0.07612

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.167 0.446 0.000
F2 -0.741 1.440 0.000
Cl3 0.167 -0.460 1.483
Cl4 0.167 -0.460 -1.483

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.34631.73741.7374
F21.34632.57532.5753
Cl31.73742.57532.9656
Cl41.73742.57532.9656

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 112.643 F2 C1 Cl4 112.643
Cl3 C1 Cl4 117.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability