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All results from a given calculation for CF2Cl (difluorochloromethyl radical)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-697.236310
Energy at 298.15K-697.231629
HF Energy-696.156733
Nuclear repulsion energy158.889828
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 CBS-Q
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' 1297 1297 409.21 2.72 0.75 0.86
2 A' 859 859 100.91 13.27 0.18 0.30
3 A' 648 648 11.61 1.26 0.69 0.81
4 A' 462 462 1.04 4.25 0.43 0.61
5 A" 1396 1396 324.94 1.03 0.75 0.86
6 A" 399 399 1.23 1.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2529.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2529.8 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 CBS-Q
ABC
0.36179 0.16462 0.11563

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.510 -0.180 0.000
Cl2 -0.720 1.036 0.000
F3 0.510 -0.918 1.069
F4 0.510 -0.918 -1.069

Atom - Atom Distances (Å)
  C1 Cl2 F3 F4
C11.72861.29961.2996
Cl21.72862.54412.5441
F31.29962.54412.1386
F41.29962.54412.1386

picture of difluorochloromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 F3 113.553 Cl2 C1 F4 113.553
F3 C1 F4 110.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability