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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
HSEh1PBE/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2578 |
0.7065 |
0.5102 |
|
0.6805 |
0.5102 |
0.3201 |
| C2 |
-0.2578 |
-0.7065 |
0.5102 |
|
-0.6805 |
0.5102 |
-0.3201 |
| F3 |
-0.2578 |
1.4013 |
-0.5491 |
|
1.4188 |
-0.5491 |
-0.1310 |
| F4 |
0.2578 |
-1.4013 |
-0.5491 |
|
-1.4188 |
-0.5491 |
0.1310 |
| H5 |
-0.0330 |
1.2028 |
1.4457 |
|
1.2009 |
1.4457 |
0.0750 |
| H6 |
1.3524 |
0.7048 |
0.4350 |
|
0.5806 |
0.4350 |
1.4102 |
| H7 |
0.0330 |
-1.2028 |
1.4457 |
|
-1.2009 |
1.4457 |
-0.0750 |
| H8 |
-1.3524 |
-0.7048 |
0.4350 |
|
-0.5806 |
0.4350 |
-1.4102 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5040 |
1.3677 |
2.3590 |
1.0982 |
1.0972 |
2.1380 |
2.1424 |
| C2 |
1.5040 |
| 2.3590 |
1.3677 |
2.1380 |
2.1424 |
1.0982 |
1.0972 |
| F3 |
1.3677 |
2.3590 |
| 2.8496 |
2.0172 |
2.0115 |
3.2932 |
2.5695 |
| F4 |
2.3590 |
1.3677 |
2.8496 |
| 3.2932 |
2.5695 |
2.0172 |
2.0115 |
| H5 |
1.0982 |
2.1380 |
2.0172 |
3.2932 |
| 1.7858 |
2.4065 |
2.5300 |
| H6 |
1.0972 |
2.1424 |
2.0115 |
2.5695 |
1.7858 |
| 2.5300 |
3.0501 |
| H7 |
2.1380 |
1.0982 |
3.2932 |
2.0172 |
2.4065 |
2.5300 |
| 1.7858 |
| H8 |
2.1424 |
1.0972 |
2.5695 |
2.0115 |
2.5300 |
3.0501 |
1.7858 |
|
Maximum atom distance is 3.2932Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.369 |
|
C2 |
C1 |
F3 |
110.369 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.500 |
|
C1 |
C2 |
H8 |
109.908 |
|
C2 |
C1 |
H5 |
109.500 |
|
C2 |
C1 |
H6 |
109.908 |
|
F3 |
C1 |
H5 |
109.290 |
|
F3 |
C1 |
H6 |
108.892 |
|
F4 |
C2 |
H7 |
109.290 |
|
F4 |
C2 |
H8 |
108.892 |
|
H5 |
C1 |
H6 |
108.856 |
|
H7 |
C2 |
H8 |
108.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.