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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-598.382792
Energy at 298.15K-598.385490
HF Energy-597.935802
Nuclear repulsion energy101.251516
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/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' 3171 2987 26.48      
2 A' 1569 1479 1.29      
3 A' 1449 1365 55.81      
4 A' 1127 1062 148.57      
5 A' 803 756 87.31      
6 A' 393 370 1.83      
7 A" 3255 3067 14.25      
8 A" 1293 1218 2.27      
9 A" 1062 1000 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 7060.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6652.0 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/6-31G*
ABC
1.39301 0.18988 0.17273

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.803 0.000
F2 1.363 0.753 0.000
Cl3 -0.680 -0.836 0.000
H4 -0.349 1.306 0.902
H5 -0.349 1.306 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36351.77451.09001.0900
F21.36352.58762.01232.0123
Cl31.77452.58762.34762.3476
H41.09002.01232.34761.8038
H51.09002.01232.34761.8038

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.411 F2 C1 H4 109.698
F2 C1 H5 109.698 Cl3 C1 H4 107.665
Cl3 C1 H5 107.665 H4 C1 H5 111.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability