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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-1056.991027
Energy at 298.15K 
HF Energy-1056.304140
Nuclear repulsion energy199.354313
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/TZVP
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' 1186 1130 273.93 0.86 0.40 0.57
2 A' 652 621 15.61 11.10 0.07 0.14
3 A' 484 461 1.01 2.45 0.51 0.68
4 A' 293 279 0.00 5.10 0.62 0.76
5 A" 945 900 322.77 1.98 0.75 0.86
6 A" 393 374 0.54 3.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1976.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1882.8 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 MP2=FULL/TZVP
ABC
0.24860 0.10974 0.07717

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.440 0.000
F2 -0.722 1.430 0.000
Cl3 0.162 -0.456 1.475
Cl4 0.162 -0.456 -1.475

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32791.72571.7257
F21.32792.55282.5528
Cl31.72572.55282.9497
Cl41.72572.55282.9497

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 112.791 F2 C1 Cl4 112.791
Cl3 C1 Cl4 117.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability