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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1056.404902
Energy at 298.15K 
HF Energy-1056.109979
Nuclear repulsion energy188.940753
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/SDD
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' 1019 984 253.35 1.64 0.63 0.77
2 A' 569 549 22.71 17.54 0.08 0.15
3 A' 420 405 2.53 7.76 0.38 0.56
4 A' 257 248 0.18 8.31 0.64 0.78
5 A" 817 788 262.07 4.99 0.75 0.86
6 A" 335 324 0.82 4.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1708.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1649.1 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/SDD
ABC
0.22443 0.09848 0.06951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.181 0.472 0.000
F2 -0.805 1.481 0.000
Cl3 0.181 -0.475 1.556
Cl4 0.181 -0.475 -1.556

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.41001.82181.8218
F21.41002.68672.6867
Cl31.82182.68673.1117
Cl41.82182.68673.1117

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 111.841 F2 C1 Cl4 111.841
Cl3 C1 Cl4 117.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability