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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1516.467011
Energy at 298.15K-1516.468006
HF Energy-1515.710326
Nuclear repulsion energy 
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 CCSD(T)/6-31G*
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 1137 1094        
2 A1 541 520        
3 A1 361 348        
4 E 880 847        
4 E 880 847        
5 E 402 387        
5 E 402 387        
6 E 254 244        
6 E 254 244        

Unscaled Zero Point Vibrational Energy (zpe) 2555.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2458.6 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 CCSD(T)/6-31G*
ABC
0.08121 0.08121 0.05665

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.236
F2 0.000 0.000 1.592
Cl3 0.000 1.684 -0.309
Cl4 1.459 -0.842 -0.309
Cl5 -1.459 -0.842 -0.309

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4 Cl5
C11.35561.77021.77021.7702
F21.35562.53942.53942.5394
Cl31.77022.53942.91722.9172
Cl41.77022.53942.91722.9172
Cl51.77022.53942.91722.9172

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 107.928 F2 C1 Cl4 107.928
F2 C1 Cl5 107.928 Cl3 C1 Cl4 110.969
Cl3 C1 Cl5 110.969 Cl4 C1 Cl5 110.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability