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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-1158.125320
Energy at 298.15K-1158.126418
HF Energy-1158.125320
Nuclear repulsion energy297.454500
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 BLYP/6-31+G**
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 1010 1005 325.15 1.24 0.75 0.86
2 A1 616 613 13.34 7.99 0.00 0.00
3 A1 415 413 1.31 10.41 0.18 0.31
4 A1 247 245 0.14 3.55 0.63 0.77
5 A2 300 299 0.00 1.38 0.75 0.86
6 B1 813 809 431.38 2.88 0.75 0.86
7 B1 400 398 1.97 4.64 0.75 0.86
8 B2 1061 1056 247.72 1.32 0.75 0.86
9 B2 409 407 0.09 1.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2636.4 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2622.5 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 BLYP/6-31+G**
ABC
0.13215 0.08311 0.07065

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
F2 0.000 1.099 1.141
F3 0.000 -1.099 1.141
Cl4 1.498 0.000 -0.664
Cl5 -1.498 0.000 -0.664

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.36121.36121.80221.8022
F21.36122.19812.59042.5904
F31.36122.19812.59042.5904
Cl41.80222.59042.59042.9960
Cl51.80222.59042.59042.9960

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.694 F2 C1 Cl4 109.147
F2 C1 Cl5 109.147 F3 C1 Cl4 109.147
F3 C1 Cl5 109.147 Cl4 C1 Cl5 112.445
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.106      
2 F -0.157      
3 F -0.157      
4 Cl 0.104      
5 Cl 0.104      


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 -0.505 0.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.488 0.000 0.000
y 0.000 -42.186 0.000
z 0.000 0.000 -41.320
Traceless
 xyz
x 2.265 0.000 0.000
y 0.000 -1.782 0.000
z 0.000 0.000 -0.483
Polar
3z2-r2-0.966
x2-y22.698
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.676 0.000 0.000
y 0.000 4.818 0.000
z 0.000 0.000 5.723


<r2> (average value of r2) Å2
<r2> 162.757
(<r2>)1/2 12.758