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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 C2H4F2 (1,2-difluoroethane)
1A C2 gauche
1910171554
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 INChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N
PBE1PBE/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2619 |
0.7046 |
0.5105 |
|
0.6776 |
0.5105 |
0.3253 |
| C2 |
-0.2619 |
-0.7046 |
0.5105 |
|
-0.6776 |
0.5105 |
-0.3253 |
| F3 |
-0.2619 |
1.4116 |
-0.5483 |
|
1.4297 |
-0.5483 |
-0.1314 |
| F4 |
0.2619 |
-1.4116 |
-0.5483 |
|
-1.4297 |
-0.5483 |
0.1314 |
| H5 |
-0.0207 |
1.2038 |
1.4467 |
|
1.2007 |
1.4467 |
0.0897 |
| H6 |
1.3550 |
0.6988 |
0.4249 |
|
0.5717 |
0.4249 |
1.4133 |
| H7 |
0.0207 |
-1.2038 |
1.4467 |
|
-1.2007 |
1.4467 |
-0.0897 |
| H8 |
-1.3550 |
-0.6988 |
0.4249 |
|
-0.5717 |
0.4249 |
-1.4133 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5034 |
1.3767 |
2.3663 |
1.0980 |
1.0965 |
2.1394 |
2.1427 |
| C2 |
1.5034 |
| 2.3663 |
1.3767 |
2.1394 |
2.1427 |
1.0980 |
1.0965 |
| F3 |
1.3767 |
2.3663 |
| 2.8714 |
2.0203 |
2.0173 |
3.3016 |
2.5683 |
| F4 |
2.3663 |
1.3767 |
2.8714 |
| 3.3016 |
2.5683 |
2.0203 |
2.0173 |
| H5 |
1.0980 |
2.1394 |
2.0203 |
3.3016 |
| 1.7866 |
2.4080 |
2.5386 |
| H6 |
1.0965 |
2.1427 |
2.0173 |
2.5683 |
1.7866 |
| 2.5386 |
3.0492 |
| H7 |
2.1394 |
1.0980 |
3.3016 |
2.0203 |
2.4080 |
2.5386 |
| 1.7866 |
| H8 |
2.1427 |
1.0965 |
2.5683 |
2.0173 |
2.5386 |
3.0492 |
1.7866 |
|
Maximum atom distance is 3.3016Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.418 |
|
C2 |
C1 |
F3 |
110.418 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.666 |
|
C1 |
C2 |
H8 |
110.020 |
|
C2 |
C1 |
H5 |
109.666 |
|
C2 |
C1 |
H6 |
110.020 |
|
F3 |
C1 |
H5 |
108.929 |
|
F3 |
C1 |
H6 |
108.778 |
|
F4 |
C2 |
H7 |
108.929 |
|
F4 |
C2 |
H8 |
108.778 |
|
H5 |
C1 |
H6 |
108.999 |
|
H7 |
C2 |
H8 |
108.999 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.