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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-1144.854310
Energy at 298.15K-1144.855257
HF Energy-1144.854310
Nuclear repulsion energy291.702916
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 M06-2X/STO-3G
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 1258 1258 194.72 1.96 0.57 0.73
2 A1 667 667 29.33 7.27 0.01 0.03
3 A1 437 437 0.08 6.58 0.27 0.42
4 A1 234 234 1.75 3.86 0.68 0.81
5 A2 288 288 0.00 2.14 0.75 0.86
6 B1 922 922 300.02 5.09 0.75 0.86
7 B1 417 417 0.41 4.31 0.75 0.86
8 B2 1423 1423 137.85 0.06 0.75 0.86
9 B2 401 401 10.05 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3023.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3023.3 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 M06-2X/STO-3G
ABC
0.12483 0.08101 0.06788

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.398
F2 0.000 1.117 1.173
F3 0.000 -1.117 1.173
Cl4 1.516 0.000 -0.691
Cl5 -1.516 0.000 -0.691

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.35951.35951.86691.8669
F21.35952.23362.65012.6501
F31.35952.23362.65012.6501
Cl41.86692.65012.65013.0317
Cl51.86692.65012.65013.0317

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 110.468 F2 C1 Cl4 109.441
F2 C1 Cl5 109.441 F3 C1 Cl4 109.441
F3 C1 Cl5 109.441 Cl4 C1 Cl5 108.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.317      
2 F -0.032      
3 F -0.032      
4 Cl -0.126      
5 Cl -0.126      


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 1.757 1.757
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.703 0.000 0.000
y 0.000 -36.726 0.000
z 0.000 0.000 -36.832
Traceless
 xyz
x -2.924 0.000 0.000
y 0.000 1.542 0.000
z 0.000 0.000 1.382
Polar
3z2-r22.764
x2-y2-2.977
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.825 0.000 0.000
y 0.000 1.233 0.000
z 0.000 0.000 2.260


<r2> (average value of r2) Å2
<r2> 166.151
(<r2>)1/2 12.890