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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-697.395467
Energy at 298.15K-697.397725
HF Energy-696.795081
Nuclear repulsion energy167.493234
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 MP2/6-31G*
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' 3226 3043 26.46      
2 A' 1404 1324 95.85      
3 A' 1153 1087 215.21      
4 A' 849 801 149.77      
5 A' 596 562 8.07      
6 A' 418 394 0.42      
7 A" 1427 1346 36.12      
8 A" 1192 1124 204.32      
9 A" 372 350 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 5318.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5015.0 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 MP2/6-31G*
ABC
0.33625 0.16144 0.11615

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.571 -0.076 0.000
H2 -1.444 0.570 0.000
Cl3 0.892 0.915 0.000
F4 -0.571 -0.870 1.092
F5 -0.571 -0.870 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08601.76691.34981.3498
H21.08602.36112.00692.0069
Cl31.76692.36112.55302.5530
F41.34982.00692.55302.1830
F51.34982.00692.55302.1830

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.382 H2 C1 F4 110.489
H2 C1 Cl5 110.489 F3 C1 F4 109.264
F3 C1 Cl5 109.264 F4 C1 Cl5 107.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability