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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-595.443023
Energy at 298.15K-595.445652
HF Energy-595.100806
Nuclear repulsion energy99.281271
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 MP2/3-21G*
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' 3160 3006 21.44      
2 A' 1606 1528 1.27      
3 A' 1449 1379 45.96      
4 A' 1093 1040 90.73      
5 A' 710 675 97.85      
6 A' 360 342 2.11      
7 A" 3232 3075 15.12      
8 A" 1291 1228 1.05      
9 A" 1055 1003 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 6977.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6638.0 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 MP2/3-21G*
ABC
1.34301 0.18204 0.16546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.822 0.000
F2 1.402 0.753 0.000
Cl3 -0.701 -0.844 0.000
H4 -0.354 1.316 0.900
H5 -0.354 1.316 -0.900

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.40391.80651.08691.0869
F21.40392.64032.05282.0528
Cl31.80652.64032.36552.3655
H41.08692.05282.36551.8010
H51.08692.05282.36551.8010

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.026 F2 C1 H4 110.359
F2 C1 H5 110.359 Cl3 C1 H4 107.044
Cl3 C1 H5 107.044 H4 C1 H5 111.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability