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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCSD=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-598.406487
Energy at 298.15K-598.409182
HF Energy-597.935775
Nuclear repulsion energy101.156376
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=FULL/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 A' 3141 2983 27.72      
2 A' 1559 1480 1.01      
3 A' 1440 1368 55.20      
4 A' 1137 1080 148.53      
5 A' 797 757 81.01      
6 A' 393 373 1.98      
7 A" 3215 3054 16.74      
8 A" 1289 1224 2.39      
9 A" 1053 1000 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 7010.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 6658.7 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=FULL/6-31G*
ABC
1.38965 0.18957 0.17243

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.362 0.754 0.000
Cl3 -0.680 -0.838 0.000
H4 -0.348 1.311 0.903
H5 -0.348 1.311 -0.903

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36281.77791.09201.0920
F21.36282.58892.01252.0125
Cl31.77792.58892.35392.3539
H41.09202.01252.35391.8061
H51.09202.01252.35391.8061

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.339 F2 C1 H4 109.641
F2 C1 H5 109.641 Cl3 C1 H4 107.806
Cl3 C1 H5 107.806 H4 C1 H5 111.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability