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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
B3LYPultrafine/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2676 |
0.7046 |
0.5077 |
|
0.5310 |
0.2179 |
0.7046 |
| C2 |
-0.2676 |
-0.7046 |
0.5077 |
|
0.4799 |
-0.3149 |
-0.7046 |
| F3 |
-0.2676 |
1.4358 |
-0.5453 |
|
-0.5683 |
-0.2143 |
1.4358 |
| F4 |
0.2676 |
-1.4358 |
-0.5453 |
|
-0.5172 |
0.3185 |
-1.4358 |
| H5 |
-0.0043 |
1.2026 |
1.4562 |
|
1.4491 |
-0.1434 |
1.2026 |
| H6 |
1.3665 |
0.6948 |
0.4046 |
|
0.5333 |
1.3216 |
0.6948 |
| H7 |
0.0043 |
-1.2026 |
1.4562 |
|
1.4499 |
-0.1348 |
-1.2026 |
| H8 |
-1.3665 |
-0.6948 |
0.4046 |
|
0.2722 |
-1.3989 |
-0.6948 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5074 |
1.3892 |
2.3854 |
1.1052 |
1.1038 |
2.1462 |
2.1539 |
| C2 |
1.5074 |
| 2.3854 |
1.3892 |
2.1462 |
2.1539 |
1.1052 |
1.1038 |
| F3 |
1.3892 |
2.3854 |
| 2.9211 |
2.0321 |
2.0302 |
3.3228 |
2.5786 |
| F4 |
2.3854 |
1.3892 |
2.9211 |
| 3.3228 |
2.5786 |
2.0321 |
2.0302 |
| H5 |
1.1052 |
2.1462 |
2.0321 |
3.3228 |
| 1.8008 |
2.4052 |
2.5616 |
| H6 |
1.1038 |
2.1539 |
2.0302 |
2.5786 |
1.8008 |
| 2.5616 |
3.0661 |
| H7 |
2.1462 |
1.1052 |
3.3228 |
2.0321 |
2.4052 |
2.5616 |
| 1.8008 |
| H8 |
2.1539 |
1.1038 |
2.5786 |
2.0302 |
2.5616 |
3.0661 |
1.8008 |
|
Maximum atom distance is 3.3228Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.809 |
|
C2 |
C1 |
F3 |
110.809 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.505 |
|
C1 |
C2 |
H8 |
110.197 |
|
C2 |
C1 |
H5 |
109.505 |
|
C2 |
C1 |
H6 |
110.197 |
|
F3 |
C1 |
H5 |
108.570 |
|
F3 |
C1 |
H6 |
108.505 |
|
F4 |
C2 |
H7 |
108.570 |
|
F4 |
C2 |
H8 |
108.505 |
|
H5 |
C1 |
H6 |
109.216 |
|
H7 |
C2 |
H8 |
109.216 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.