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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)
1A1 C2V
1910171554
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1- INChIKey=WFLOTYSKFUPZQB-UPHRSURJSA-N
B3PW91/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6616 |
0.5738 |
|
0.5738 |
0.0000 |
0.6616 |
C2 |
0.0000 |
-0.6616 |
0.5738 |
|
0.5738 |
0.0000 |
-0.6616 |
F3 |
0.0000 |
1.3878 |
-0.5478 |
|
-0.5478 |
0.0000 |
1.3878 |
F4 |
0.0000 |
-1.3878 |
-0.5478 |
|
-0.5478 |
0.0000 |
-1.3878 |
H5 |
0.0000 |
1.2419 |
1.4877 |
|
1.4877 |
0.0000 |
1.2419 |
H6 |
0.0000 |
-1.2419 |
1.4877 |
|
1.4877 |
0.0000 |
-1.2419 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
C1 |
|
1.3232 |
1.3362 |
2.3363 |
1.0825 |
2.1115 |
C2 |
1.3232 |
| 2.3363 |
1.3362 |
2.1115 |
1.0825 |
F3 |
1.3362 |
2.3363 |
| 2.7757 |
2.0408 |
3.3255 |
F4 |
2.3363 |
1.3362 |
2.7757 |
| 3.3255 |
2.0408 |
H5 |
1.0825 |
2.1115 |
2.0408 |
3.3255 |
| 2.4838 |
H6 |
2.1115 |
1.0825 |
3.3255 |
2.0408 |
2.4838 |
|
Maximum atom distance is 3.3255Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
122.921 |
|
C2 |
C1 |
F3 |
122.921 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.414 |
|
C2 |
C1 |
H5 |
122.414 |
F3 |
C1 |
H5 |
114.666 |
|
F4 |
C2 |
H6 |
114.666 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.