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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
wB97X-D/Def2TZVPP
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2648 |
0.7027 |
0.5059 |
|
0.6751 |
0.5059 |
0.3289 |
C2 |
-0.2648 |
-0.7027 |
0.5059 |
|
-0.6751 |
0.5059 |
-0.3289 |
F3 |
-0.2648 |
1.4276 |
-0.5423 |
|
1.4460 |
-0.5423 |
-0.1309 |
F4 |
0.2648 |
-1.4276 |
-0.5423 |
|
-1.4460 |
-0.5423 |
0.1309 |
H5 |
-0.0163 |
1.1970 |
1.4395 |
|
1.1933 |
1.4395 |
0.0950 |
H6 |
1.3517 |
0.7036 |
0.4058 |
|
0.5749 |
0.4058 |
1.4113 |
H7 |
0.0163 |
-1.1970 |
1.4395 |
|
-1.1933 |
1.4395 |
-0.0950 |
H8 |
-1.3517 |
-0.7036 |
0.4058 |
|
-0.5749 |
0.4058 |
-1.4113 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5019 |
1.3801 |
2.3743 |
1.0931 |
1.0916 |
2.1312 |
2.1450 |
C2 |
1.5019 |
| 2.3743 |
1.3801 |
2.1312 |
2.1450 |
1.0931 |
1.0916 |
F3 |
1.3801 |
2.3743 |
| 2.9039 |
2.0106 |
2.0090 |
3.3007 |
2.5734 |
F4 |
2.3743 |
1.3801 |
2.9039 |
| 3.3007 |
2.5734 |
2.0106 |
2.0090 |
H5 |
1.0931 |
2.1312 |
2.0106 |
3.3007 |
| 1.7842 |
2.3941 |
2.5424 |
H6 |
1.0916 |
2.1450 |
2.0090 |
2.5734 |
1.7842 |
| 2.5424 |
3.0478 |
H7 |
2.1312 |
1.0931 |
3.3007 |
2.0106 |
2.3941 |
2.5424 |
| 1.7842 |
H8 |
2.1450 |
1.0916 |
2.5734 |
2.0090 |
2.5424 |
3.0478 |
1.7842 |
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Maximum atom distance is 3.3007Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
110.868 |
|
C2 |
C1 |
F3 |
110.868 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.417 |
|
C1 |
C2 |
H8 |
110.601 |
C2 |
C1 |
H5 |
109.417 |
|
C2 |
C1 |
H6 |
110.601 |
F3 |
C1 |
H5 |
108.213 |
|
F3 |
C1 |
H6 |
108.177 |
F4 |
C2 |
H7 |
108.213 |
|
F4 |
C2 |
H8 |
108.177 |
H5 |
C1 |
H6 |
109.517 |
|
H7 |
C2 |
H8 |
109.517 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.