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All results from a given calculation for CHF2Cl (difluorochloromethane)

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-693.690725
Energy at 298.15K-693.692782
HF Energy-693.312865
Nuclear repulsion energy160.588535
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' 3250 3102 22.64      
2 A' 1345 1284 106.39      
3 A' 1120 1069 206.00      
4 A' 700 668 164.84      
5 A' 556 531 20.12      
6 A' 346 330 3.11      
7 A" 1455 1388 43.33      
8 A" 1224 1169 143.73      
9 A" 317 303 4.10      

Unscaled Zero Point Vibrational Energy (zpe) 5156.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4922.0 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
0.31890 0.14418 0.10537

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 -0.629 -0.109 0.000
H2 -1.442 0.604 0.000
Cl3 0.973 0.946 0.000
F4 -0.629 -0.891 1.124
F5 -0.629 -0.891 -1.124

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08171.91821.36891.3689
H21.08172.43922.03952.0395
Cl31.91822.43922.68402.6840
F41.36892.03952.68402.2471
F51.36892.03952.68402.2471

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 105.374 H2 C1 F4 112.129
H2 C1 Cl5 112.129 F3 C1 F4 108.316
F3 C1 Cl5 108.316 F4 C1 Cl5 110.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability