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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G2
 hartrees
Energy at 0K-697.209492
Energy at 298.15K-697.204763
HF Energy-696.163286
Nuclear repulsion energy158.801185
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 HF/6-31G*
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' 1308 1233 383.26 2.92 0.73 0.84
2 A' 863 813 100.95 13.58 0.19 0.32
3 A' 641 604 10.63 1.25 0.64 0.78
4 A' 459 432 1.06 4.14 0.43 0.60
5 A" 1407 1325 303.84 1.05 0.75 0.86
6 A" 396 373 1.32 1.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2536.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2390.1 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=FULL/6-31G*
ABC
0.35888 0.16501 0.11556

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.510 -0.169 0.000
Cl2 -0.720 1.042 0.000
F3 0.510 -0.928 1.092
F4 0.510 -0.928 -1.092

Atom - Atom Distances (Å)
  C1 Cl2 F3 F4
C11.72611.33021.3302
Cl21.72612.56662.5666
F31.33022.56662.1849
F41.33022.56662.1849

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 113.603 Cl2 C1 F4 113.603
F3 C1 F4 110.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability