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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-1057.194284
Energy at 298.15K 
HF Energy-1056.354330
Nuclear repulsion energy200.998023
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/aug-cc-pVQZ
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' 1179 1120 229.55 1.57 0.69 0.82
2 A' 639 606 8.63 12.63 0.04 0.09
3 A' 479 455 0.48 1.80 0.26 0.41
4 A' 290 275 0.00 2.31 0.53 0.69
5 A" 954 906 285.33 0.81 0.75 0.86
6 A" 389 369 0.55 1.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1964.9 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1866.1 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/aug-cc-pVQZ
ABC
0.24958 0.11242 0.07854

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.435 0.000
F2 -0.710 1.434 0.000
Cl3 0.160 -0.456 1.457
Cl4 0.160 -0.456 -1.457

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32441.70811.7081
F21.32442.54012.5401
Cl31.70812.54012.9145
Cl41.70812.54012.9145

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 113.171 F2 C1 Cl4 113.171
Cl3 C1 Cl4 117.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability