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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: CCD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-597.990142
Energy at 298.15K 
HF Energy-597.393238
Nuclear repulsion energy94.067183
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 CCD/6-311+G(3df,2p)
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 3223 3040 4.92      
2 A 1344 1268 62.17      
3 A 1219 1150 183.77      
4 A 883 833 57.82      
5 A 762 718 18.19      
6 A 421 397 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 3926.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3702.6 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 CCD/6-311+G(3df,2p)
ABC
1.96259 0.19856 0.18148

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.544 -0.128
H2 0.722 1.498 0.346
F3 1.511 -0.338 0.026
Cl4 -1.032 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08131.32291.7019
H21.08132.02382.3965
F31.32292.02382.5536
Cl41.70192.39652.5536

picture of Chlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.281 H2 C1 Cl4 117.116
F3 C1 Cl4 114.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability