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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1155.797814
Energy at 298.15K-1155.799404
HF Energy-1155.797814
Nuclear repulsion energy307.182959
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/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 A1 1259 1139 398.87 3.50 0.61 0.76
2 A1 735 665 16.15 5.40 0.01 0.02
3 A1 502 454 0.00 8.31 0.24 0.39
4 A1 291 263 0.03 3.61 0.67 0.80
5 A2 360 326 0.00 1.68 0.75 0.86
6 B1 1026 928 502.97 6.04 0.75 0.86
7 B1 479 433 0.49 4.04 0.75 0.86
8 B2 1342 1214 287.98 0.42 0.75 0.86
9 B2 476 430 1.38 2.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3234.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2925.4 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/6-311G*
ABC
0.14146 0.08846 0.07499

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
F2 0.000 1.057 1.104
F3 0.000 -1.057 1.104
Cl4 1.455 0.000 -0.644
Cl5 -1.455 0.000 -0.644

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.30711.30711.75431.7543
F21.30712.11442.50852.5085
F31.30712.11442.50852.5085
Cl41.75432.50852.50852.9105
Cl51.75432.50852.50852.9105

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.959 F2 C1 Cl4 109.173
F2 C1 Cl5 109.173 F3 C1 Cl4 109.173
F3 C1 Cl5 109.173 Cl4 C1 Cl5 112.099
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.510      
2 F -0.228      
3 F -0.228      
4 Cl -0.027      
5 Cl -0.027      


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 -0.486 0.486
CHELPG        
AIM        
ESP 0.005 0.000 -0.390 0.390


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.776 0.000 0.000
y 0.000 -42.128 0.000
z 0.000 0.000 -41.044
Traceless
 xyz
x 1.810 0.000 0.000
y 0.000 -1.718 0.000
z 0.000 0.000 -0.092
Polar
3z2-r2-0.185
x2-y22.352
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.818 0.000 0.000
y 0.000 2.826 0.000
z 0.000 0.000 3.854


<r2> (average value of r2) Å2
<r2> 154.449
(<r2>)1/2 12.428