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

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-1051.361181
Energy at 298.15K 
HF Energy-1051.056230
Nuclear repulsion energy188.355147
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 MP2=FULL/3-21G
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' 1209 1155 212.14 2.02 0.59 0.74
2 A' 539 515 31.80 18.28 0.10 0.18
3 A' 399 381 6.04 9.62 0.29 0.45
4 A' 241 230 0.40 8.86 0.59 0.74
5 A" 755 721 292.06 5.76 0.75 0.86
6 A" 324 309 0.28 5.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1733.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1654.9 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 MP2=FULL/3-21G
ABC
0.22114 0.09810 0.06903

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.173 0.526 0.000
F2 -0.768 1.497 0.000
Cl3 0.173 -0.489 1.559
Cl4 0.173 -0.489 -1.559

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.35141.86001.8600
F21.35142.69372.6937
Cl31.86002.69373.1173
Cl41.86002.69373.1173

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 113.075 F2 C1 Cl4 113.075
Cl3 C1 Cl4 113.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability