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

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-277.025326
Energy at 298.15K-277.027597
Nuclear repulsion energy111.878343
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 3174 3157 7.54      
2 A1 1686 1677 57.27      
3 A1 1237 1231 34.42      
4 A1 966 961 71.40      
5 A1 226 225 1.88      
6 A2 795 791 0.00      
7 A2 477 475 0.00      
8 B1 735 731 55.62      
9 B2 3152 3135 4.06      
10 B2 1339 1331 25.04      
11 B2 1076 1071 132.13      
12 B2 735 731 30.88      

Unscaled Zero Point Vibrational Energy (zpe) 7798.7 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 7757.4 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 BLYP/6-31+G**
ABC
0.68465 0.18986 0.14864

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 0.670 0.591
C2 0.000 -0.670 0.591
F3 0.000 1.403 -0.561
F4 0.000 -1.403 -0.561
H5 0.000 1.272 1.500
H6 0.000 -1.272 1.500

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.34001.36552.37141.09012.1442
C21.34002.37141.36552.14421.0901
F31.36552.37142.80532.06513.3767
F42.37141.36552.80533.37672.0651
H51.09012.14422.06513.37672.5444
H62.14421.09013.37672.06512.5444

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 122.449 C1 C2 H6 123.534
C2 C1 F3 122.449 C2 C1 H5 123.534
F3 C1 H5 114.017 F4 C2 H6 114.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.124      
2 C 0.124      
3 F -0.267      
4 F -0.267      
5 H 0.143      
6 H 0.143      


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 2.545 2.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.094 0.000 0.000
y 0.000 -22.796 0.000
z 0.000 0.000 -20.277
Traceless
 xyz
x -1.558 0.000 0.000
y 0.000 -1.110 0.000
z 0.000 0.000 2.668
Polar
3z2-r25.335
x2-y2-0.298
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.880 0.000 0.000
y 0.000 5.469 0.000
z 0.000 0.000 3.880


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