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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
MP2/6-31G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2634 |
0.7031 |
0.5235 |
|
0.5475 |
0.2091 |
0.7031 |
C2 |
-0.2634 |
-0.7031 |
0.5235 |
|
0.4942 |
-0.3150 |
-0.7031 |
F3 |
-0.2634 |
1.4019 |
-0.5584 |
|
-0.5822 |
-0.2056 |
1.4019 |
F4 |
0.2634 |
-1.4019 |
-0.5584 |
|
-0.5289 |
0.3185 |
-1.4019 |
H5 |
-0.0282 |
1.2109 |
1.4449 |
|
1.4347 |
-0.1742 |
1.2109 |
H6 |
1.3500 |
0.6986 |
0.4393 |
|
0.5735 |
1.2986 |
0.6986 |
H7 |
0.0282 |
-1.2109 |
1.4449 |
|
1.4404 |
-0.1180 |
-1.2109 |
H8 |
-1.3500 |
-0.6986 |
0.4393 |
|
0.3005 |
-1.3875 |
-0.6986 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5016 |
1.3916 |
2.3667 |
1.0917 |
1.0898 |
2.1371 |
2.1389 |
C2 |
1.5016 |
| 2.3667 |
1.3916 |
2.1371 |
2.1389 |
1.0917 |
1.0898 |
F3 |
1.3916 |
2.3667 |
| 2.8529 |
2.0261 |
2.0231 |
3.3053 |
2.5667 |
F4 |
2.3667 |
1.3916 |
2.8529 |
| 3.3053 |
2.5667 |
2.0261 |
2.0231 |
H5 |
1.0917 |
2.1371 |
2.0261 |
3.3053 |
| 1.7814 |
2.4224 |
2.5307 |
H6 |
1.0898 |
2.1389 |
2.0231 |
2.5667 |
1.7814 |
| 2.5307 |
3.0401 |
H7 |
2.1371 |
1.0917 |
3.3053 |
2.0261 |
2.4224 |
2.5307 |
| 1.7814 |
H8 |
2.1389 |
1.0898 |
2.5667 |
2.0231 |
2.5307 |
3.0401 |
1.7814 |
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Maximum atom distance is 3.3053Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.721 |
|
C2 |
C1 |
F3 |
109.721 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.988 |
|
C1 |
C2 |
H8 |
110.242 |
C2 |
C1 |
H5 |
109.988 |
|
C2 |
C1 |
H6 |
110.242 |
F3 |
C1 |
H5 |
108.751 |
|
F3 |
C1 |
H6 |
108.626 |
F4 |
C2 |
H7 |
108.751 |
|
F4 |
C2 |
H8 |
108.626 |
H5 |
C1 |
H6 |
109.481 |
|
H7 |
C2 |
H8 |
109.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.