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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-73.603971
Energy at 298.15K-73.604686
HF Energy-73.255834
Nuclear repulsion energy88.937991
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/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 944 922 180.50      
2 A1 471 459 2.36      
3 A1 325 318 0.04      
4 E 794 775 222.45      
4 E 794 775 222.45      
5 E 361 353 1.72      
5 E 361 353 1.72      
6 E 230 224 0.03      
6 E 230 224 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2254.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2200.8 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/CEP-121G
ABC
0.07387 0.07387 0.05127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.223
F2 0.000 0.000 1.663
Cl3 0.000 1.770 -0.320
Cl4 1.533 -0.885 -0.320
Cl5 -1.533 -0.885 -0.320

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4 Cl5
C11.43941.85171.85171.8517
F21.43942.65772.65772.6577
Cl31.85172.65773.06633.0663
Cl41.85172.65773.06633.0663
Cl51.85172.65773.06633.0663

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 107.044 F2 C1 Cl4 107.044
F2 C1 Cl5 107.044 Cl3 C1 Cl4 111.785
Cl3 C1 Cl5 111.785 Cl4 C1 Cl5 111.785
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability