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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-276.979281
Energy at 298.15K-276.981807
HF Energy-276.979281
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 3250 3083 5.21      
2 A1 1832 1738 287.03      
3 A1 1443 1369 2.86      
4 A1 967 918 70.46      
5 A1 552 524 4.31      
6 A2 727 690 0.00      
7 B1 832 789 92.67      
8 B1 643 610 2.13      
9 B2 3352 3179 0.00      
10 B2 1384 1313 230.84      
11 B2 986 935 13.17      
12 B2 444 421 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 8206.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7783.6 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 wB97X-D/6-31G*
ABC
0.36593 0.34893 0.17861

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.370
C2 0.000 0.000 0.049
H3 0.000 0.936 1.899
H4 0.000 -0.936 1.899
F5 0.000 1.085 -0.684
F6 0.000 -1.085 -0.684

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32161.07481.07482.32292.3229
C21.32162.07372.07371.30891.3089
H31.07482.07371.87142.58733.2794
H41.07482.07371.87143.27942.5873
F52.32291.30892.58733.27942.1695
F62.32291.30893.27942.58732.1695

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 124.029 C1 C2 F6 124.029
C2 C1 H3 119.480 C2 C1 H4 119.480
H3 C1 H4 121.040 F5 C2 F6 111.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.520      
2 C 0.617      
3 H 0.200      
4 H 0.200      
5 F -0.248      
6 F -0.248      


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 1.048 1.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.895 0.000 0.000
y 0.000 -21.256 0.000
z 0.000 0.000 -20.057
Traceless
 xyz
x -1.239 0.000 0.000
y 0.000 -0.279 0.000
z 0.000 0.000 1.518
Polar
3z2-r23.037
x2-y2-0.640
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.620 0.000 0.000
y 0.000 3.063 0.000
z 0.000 0.000 4.542


<r2> (average value of r2) Å2
<r2> 63.443
(<r2>)1/2 7.965