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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-697.450704
Energy at 298.15K-697.452962
HF Energy-696.808801
Nuclear repulsion energy167.487277
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/6-31+G**
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' 3256 3058 12.40      
2 A' 1390 1305 84.97      
3 A' 1115 1047 239.15      
4 A' 856 804 142.09      
5 A' 588 552 6.24      
6 A' 421 395 1.30      
7 A" 1388 1303 19.40      
8 A" 1131 1062 253.87      
9 A" 374 351 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 5258.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4938.7 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 MP2=FULL/6-31+G**
ABC
0.33465 0.16204 0.11629

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.558 -0.077 0.000
H2 -1.455 0.533 0.000
Cl3 0.873 0.926 0.000
F4 -0.558 -0.879 1.096
F5 -0.558 -0.879 -1.096

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08401.74761.35841.3584
H21.08402.36091.99951.9995
Cl31.74762.36092.55112.5511
F41.35841.99952.55112.1922
F51.35841.99952.55112.1922

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.786 H2 C1 F4 109.389
H2 C1 Cl5 109.389 F3 C1 F4 109.809
F3 C1 Cl5 109.809 F4 C1 Cl5 107.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability