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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-275.846319
Energy at 298.15K-275.849057
Nuclear repulsion energy119.930953
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/6-311+G(3df,2p)
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 3336 3031 6.56      
2 A1 1917 1742 408.56      
3 A1 1533 1393 8.90      
4 A1 1030 936 93.21      
5 A1 607 552 5.31      
6 A2 794 722 0.00      
7 B1 964 875 86.26      
8 B1 718 653 0.00      
9 B2 3436 3122 0.05      
10 B2 1467 1333 251.05      
11 B2 1057 960 20.70      
12 B2 479 435 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 8668.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7875.8 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/6-311+G(3df,2p)
ABC
0.38279 0.35901 0.18526

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.363
C2 0.000 0.000 0.061
H3 0.000 0.928 1.893
H4 0.000 -0.928 1.893
F5 0.000 1.055 -0.685
F6 0.000 -1.055 -0.685

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.30201.06881.06882.30342.3034
C21.30202.05362.05361.29191.2919
H31.06882.05361.85642.58053.2521
H41.06882.05361.85643.25212.5805
F52.30341.29192.58053.25212.1103
F62.30341.29193.25212.58052.1103

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 125.242 C1 C2 F6 125.242
C2 C1 H3 119.721 C2 C1 H4 119.721
H3 C1 H4 120.557 F5 C2 F6 109.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.500      
2 C 1.142      
3 H 0.156      
4 H 0.156      
5 F -0.477      
6 F -0.477      


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 1.315 1.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.578 0.000 0.000
y 0.000 -22.325 0.000
z 0.000 0.000 -20.515
Traceless
 xyz
x -1.158 0.000 0.000
y 0.000 -0.779 0.000
z 0.000 0.000 1.937
Polar
3z2-r23.874
x2-y2-0.253
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.031 0.000 0.000
y 0.000 3.495 0.000
z 0.000 0.000 4.987


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000