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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-277.082338
Energy at 298.15K-277.084622
Nuclear repulsion energy112.191592
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/6-311G*
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 3144 3136 17.55      
2 A1 1690 1686 44.32      
3 A1 1244 1241 31.30      
4 A1 970 968 65.70      
5 A1 224 223 2.20      
6 A2 794 792 0.00      
7 A2 484 483 0.00      
8 B1 742 740 43.37      
9 B2 3120 3112 0.13      
10 B2 1353 1350 22.91      
11 B2 1082 1079 118.43      
12 B2 746 744 31.41      

Unscaled Zero Point Vibrational Energy (zpe) 7796.7 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7777.2 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/6-311G*
ABC
0.69797 0.18905 0.14876

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.584
C2 0.000 -0.667 0.584
F3 0.000 1.408 -0.555
F4 0.000 -1.408 -0.555
H5 0.000 1.261 1.497
H6 0.000 -1.261 1.497

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33481.35832.36701.08962.1338
C21.33482.36701.35832.13381.0896
F31.35832.36702.81502.05813.3666
F42.36701.35832.81503.36662.0581
H51.08962.13382.05813.36662.5214
H62.13381.08963.36662.05812.5214

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 123.017 C1 C2 H6 122.991
C2 C1 F3 123.017 C2 C1 H5 122.991
F3 C1 H5 113.992 F4 C2 H6 113.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.007      
2 C -0.007      
3 F -0.188      
4 F -0.188      
5 H 0.195      
6 H 0.195      


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 2.250 2.250
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.536 0.000 0.000
y 0.000 -22.241 0.000
z 0.000 0.000 -19.681
Traceless
 xyz
x -1.575 0.000 0.000
y 0.000 -1.132 0.000
z 0.000 0.000 2.707
Polar
3z2-r25.414
x2-y2-0.295
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.962 0.000 0.000
y 0.000 4.845 0.000
z 0.000 0.000 3.366


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