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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-277.143016
Energy at 298.15K-277.145523
Nuclear repulsion energy117.487542
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 B3LYP/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 3193 3085 3.55      
2 A1 1781 1721 296.20      
3 A1 1421 1373 3.22      
4 A1 935 904 79.04      
5 A1 548 530 4.58      
6 A2 724 700 0.00      
7 B1 819 791 86.82      
8 B1 633 612 0.76      
9 B2 3290 3180 0.23      
10 B2 1312 1267 240.04      
11 B2 968 935 23.47      
12 B2 439 425 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 8031.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7760.4 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 B3LYP/6-311G*
ABC
0.36383 0.34760 0.17776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.383
C2 0.000 0.000 0.066
H3 0.000 0.935 1.923
H4 0.000 -0.935 1.923
F5 0.000 1.083 -0.697
F6 0.000 -1.083 -0.697

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31761.07991.07992.34522.3452
C21.31762.07972.07971.32461.3246
H31.07992.07971.87042.62433.3074
H41.07992.07971.87043.30742.6243
F52.34521.32462.62433.30742.1661
F62.34521.32463.30742.62432.1661

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 125.149 C1 C2 F6 125.149
C2 C1 H3 120.001 C2 C1 H4 120.001
H3 C1 H4 119.998 F5 C2 F6 109.702
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.558     -0.773
2 C 0.454     0.566
3 H 0.235     0.274
4 H 0.235     0.274
5 F -0.183     -0.171
6 F -0.183     -0.171


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 1.219 1.219
CHELPG        
AIM        
ESP 0.000 0.000 1.253 1.253


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.466 0.000 0.000
y 0.000 -21.979 0.000
z 0.000 0.000 -20.506
Traceless
 xyz
x -1.224 0.000 0.000
y 0.000 -0.493 0.000
z 0.000 0.000 1.717
Polar
3z2-r23.433
x2-y2-0.487
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.911 0.000 0.000
y 0.000 3.146 0.000
z 0.000 0.000 4.650


<r2> (average value of r2) Å2
<r2> 64.033
(<r2>)1/2 8.002