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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-, (E)-)
1Ag C2H
1910171554
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+ INChIKey=WFLOTYSKFUPZQB-OWOJBTEDSA-N
BLYP/3-21G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3326 |
0.5786 |
0.0000 |
|
0.6171 |
-0.2544 |
0.0000 |
C2 |
0.3326 |
-0.5786 |
0.0000 |
|
-0.6171 |
0.2544 |
0.0000 |
F3 |
0.3326 |
1.7927 |
0.0000 |
|
1.7340 |
0.5635 |
0.0000 |
F4 |
-0.3326 |
-1.7927 |
0.0000 |
|
-1.7340 |
-0.5635 |
0.0000 |
H5 |
-1.4200 |
0.6370 |
0.0000 |
|
0.8167 |
-1.3249 |
0.0000 |
H6 |
1.4200 |
-0.6370 |
0.0000 |
|
-0.8167 |
1.3249 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
C1 |
|
1.3349 |
1.3844 |
2.3713 |
1.0890 |
2.1330 |
C2 |
1.3349 |
| 2.3713 |
1.3844 |
2.1330 |
1.0890 |
F3 |
1.3844 |
2.3713 |
| 3.6465 |
2.0994 |
2.6619 |
F4 |
2.3713 |
1.3844 |
3.6465 |
| 2.6619 |
2.0994 |
H5 |
1.0890 |
2.1330 |
2.0994 |
2.6619 |
| 3.1128 |
H6 |
2.1330 |
1.0890 |
2.6619 |
2.0994 |
3.1128 |
|
Maximum atom distance is 3.6465Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
121.384 |
|
C2 |
C1 |
F3 |
121.384 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.967 |
|
C2 |
C1 |
H5 |
122.967 |
F3 |
C1 |
H5 |
115.649 |
|
F4 |
C2 |
H6 |
115.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.