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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-266.077937
Energy at 298.15K-266.079264
HF Energy-266.077937
Nuclear repulsion energy146.227615
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 HF/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1153 1038 343.46 7.60 0.75 0.86
2 A1 648 583 20.30 11.28 0.01 0.03
3 A1 450 405 1.03 14.84 0.25 0.41
4 A1 269 242 0.07 6.56 0.67 0.80
5 A2 326 294 0.00 3.13 0.75 0.86
6 B1 946 851 372.65 9.90 0.75 0.86
7 B1 438 394 4.27 7.10 0.75 0.86
8 B2 1229 1106 287.98 2.79 0.75 0.86
9 B2 433 390 5.69 4.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2946.4 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2651.5 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 HF/LANL2DZ
ABC
0.13203 0.08326 0.07075

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
F2 0.000 1.100 1.143
F3 0.000 -1.100 1.143
Cl4 1.496 0.000 -0.664
Cl5 -1.496 0.000 -0.664

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.36501.36501.79811.7981
F21.36502.19912.59042.5904
F31.36502.19912.59042.5904
Cl41.79812.59042.59042.9922
Cl51.79812.59042.59042.9922

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.323 F2 C1 Cl4 109.190
F2 C1 Cl5 109.190 F3 C1 Cl4 109.190
F3 C1 Cl5 109.190 Cl4 C1 Cl5 112.618
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.336      
2 F -0.238      
3 F -0.238      
4 Cl 0.070      
5 Cl 0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.881 0.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.425 0.000 0.000
y 0.000 -41.979 0.000
z 0.000 0.000 -41.387
Traceless
 xyz
x 2.259 0.000 0.000
y 0.000 -1.573 0.000
z 0.000 0.000 -0.685
Polar
3z2-r2-1.371
x2-y22.554
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.400 0.000 0.000
y 0.000 1.975 0.000
z 0.000 0.000 3.217


<r2> (average value of r2) Å2
<r2> 108.995
(<r2>)1/2 10.440