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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
TPSSh/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2712 |
0.7034 |
0.5156 |
|
0.5390 |
0.2213 |
0.7034 |
| C2 |
-0.2712 |
-0.7034 |
0.5156 |
|
0.4877 |
-0.3187 |
-0.7034 |
| F3 |
-0.2712 |
1.4409 |
-0.5491 |
|
-0.5723 |
-0.2182 |
1.4409 |
| F4 |
0.2712 |
-1.4409 |
-0.5491 |
|
-0.5210 |
0.3219 |
-1.4409 |
| H5 |
-0.0142 |
1.2119 |
1.4493 |
|
1.4415 |
-0.1510 |
1.2119 |
| H6 |
1.3634 |
0.7090 |
0.3989 |
|
0.5258 |
1.3197 |
0.7090 |
| H7 |
0.0142 |
-1.2119 |
1.4493 |
|
1.4442 |
-0.1227 |
-1.2119 |
| H8 |
-1.3634 |
-0.7090 |
0.3989 |
|
0.2683 |
-1.3950 |
-0.7090 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5078 |
1.4042 |
2.3941 |
1.1008 |
1.0984 |
2.1462 |
2.1634 |
| C2 |
1.5078 |
| 2.3941 |
1.4042 |
2.1462 |
2.1634 |
1.1008 |
1.0984 |
| F3 |
1.4042 |
2.3941 |
| 2.9324 |
2.0279 |
2.0264 |
3.3335 |
2.5910 |
| F4 |
2.3941 |
1.4042 |
2.9324 |
| 3.3335 |
2.5910 |
2.0279 |
2.0264 |
| H5 |
1.1008 |
2.1462 |
2.0279 |
3.3335 |
| 1.8039 |
2.4240 |
2.5717 |
| H6 |
1.0984 |
2.1634 |
2.0264 |
2.5910 |
1.8039 |
| 2.5717 |
3.0735 |
| H7 |
2.1462 |
1.1008 |
3.3335 |
2.0279 |
2.4240 |
2.5717 |
| 1.8039 |
| H8 |
2.1634 |
1.0984 |
2.5910 |
2.0264 |
2.5717 |
3.0735 |
1.8039 |
|
Maximum atom distance is 3.3335Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.550 |
|
C2 |
C1 |
F3 |
110.550 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.737 |
|
C1 |
C2 |
H8 |
111.252 |
|
C2 |
C1 |
H5 |
109.737 |
|
C2 |
C1 |
H6 |
111.252 |
|
F3 |
C1 |
H5 |
107.479 |
|
F3 |
C1 |
H6 |
107.508 |
|
F4 |
C2 |
H7 |
107.479 |
|
F4 |
C2 |
H8 |
107.508 |
|
H5 |
C1 |
H6 |
110.222 |
|
H7 |
C2 |
H8 |
110.222 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.