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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
MP2/6-31+G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2706 |
0.7000 |
0.5215 |
|
0.5444 |
0.2211 |
0.7000 |
C2 |
-0.2706 |
-0.7000 |
0.5215 |
|
0.4941 |
-0.3178 |
-0.7000 |
F3 |
-0.2706 |
1.4243 |
-0.5532 |
|
-0.5759 |
-0.2181 |
1.4243 |
F4 |
0.2706 |
-1.4243 |
-0.5532 |
|
-0.5257 |
0.3208 |
-1.4243 |
H5 |
-0.0147 |
1.2121 |
1.4415 |
|
1.4339 |
-0.1484 |
1.2121 |
H6 |
1.3533 |
0.7009 |
0.4080 |
|
0.5318 |
1.3096 |
0.7009 |
H7 |
0.0147 |
-1.2121 |
1.4415 |
|
1.4366 |
-0.1191 |
-1.2121 |
H8 |
-1.3533 |
-0.7009 |
0.4080 |
|
0.2807 |
-1.3853 |
-0.7009 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5009 |
1.4045 |
2.3807 |
1.0909 |
1.0887 |
2.1372 |
2.1477 |
C2 |
1.5009 |
| 2.3807 |
1.4045 |
2.1372 |
2.1477 |
1.0909 |
1.0887 |
F3 |
1.4045 |
2.3807 |
| 2.8996 |
2.0221 |
2.0210 |
3.3182 |
2.5715 |
F4 |
2.3807 |
1.4045 |
2.8996 |
| 3.3182 |
2.5715 |
2.0221 |
2.0210 |
H5 |
1.0909 |
2.1372 |
2.0221 |
3.3182 |
| 1.7891 |
2.4243 |
2.5533 |
H6 |
1.0887 |
2.1477 |
2.0210 |
2.5715 |
1.7891 |
| 2.5533 |
3.0481 |
H7 |
2.1372 |
1.0909 |
3.3182 |
2.0221 |
2.4243 |
2.5533 |
| 1.7891 |
H8 |
2.1477 |
1.0887 |
2.5715 |
2.0210 |
2.5533 |
3.0481 |
1.7891 |
|
Maximum atom distance is 3.3182Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.006 |
|
C2 |
C1 |
F3 |
110.006 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
110.092 |
|
C1 |
C2 |
H8 |
111.064 |
C2 |
C1 |
H5 |
110.092 |
|
C2 |
C1 |
H6 |
111.064 |
F3 |
C1 |
H5 |
107.601 |
|
F3 |
C1 |
H6 |
107.640 |
F4 |
C2 |
H7 |
107.601 |
|
F4 |
C2 |
H8 |
107.640 |
H5 |
C1 |
H6 |
110.345 |
|
H7 |
C2 |
H8 |
110.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.