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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-697.587927
Energy at 298.15K-697.590242
HF Energy-696.888342
Nuclear repulsion energy168.314175
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 CCD/6-311G**
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' 3203 3059 27.82      
2 A' 1404 1341 107.55      
3 A' 1171 1119 241.11      
4 A' 852 814 137.11      
5 A' 614 587 8.29      
6 A' 430 411 0.78      
7 A" 1438 1373 38.37      
8 A" 1213 1159 223.34      
9 A" 381 364 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 5353.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5113.0 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 CCD/6-311G**
ABC
0.34285 0.16184 0.11697

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.561 -0.092 0.000
H2 -1.449 0.537 0.000
Cl3 0.878 0.926 0.000
F4 -0.561 -0.874 1.083
F5 -0.561 -0.874 -1.083

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08781.76241.33601.3360
H21.08782.35931.98781.9878
Cl31.76242.35932.54622.5462
F41.33601.98782.54622.1659
F51.33601.98782.54622.1659

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.449 H2 C1 F4 109.768
H2 C1 Cl5 109.768 F3 C1 F4 109.765
F3 C1 Cl5 109.765 F4 C1 Cl5 108.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability