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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
CCSD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2651 |
0.7080 |
0.5125 |
|
0.5354 |
0.2150 |
0.7080 |
| C2 |
-0.2651 |
-0.7080 |
0.5125 |
|
0.4849 |
-0.3128 |
-0.7080 |
| F3 |
-0.2651 |
1.4204 |
-0.5501 |
|
-0.5728 |
-0.2114 |
1.4204 |
| F4 |
0.2651 |
-1.4204 |
-0.5501 |
|
-0.5223 |
0.3163 |
-1.4204 |
| H5 |
-0.0209 |
1.2102 |
1.4558 |
|
1.4471 |
-0.1597 |
1.2102 |
| H6 |
1.3659 |
0.7008 |
0.4199 |
|
0.5483 |
1.3196 |
0.7008 |
| H7 |
0.0209 |
-1.2102 |
1.4558 |
|
1.4511 |
-0.1181 |
-1.2102 |
| H8 |
-1.3659 |
-0.7008 |
0.4199 |
|
0.2876 |
-1.3997 |
-0.7008 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5121 |
1.3847 |
2.3789 |
1.1062 |
1.1047 |
2.1515 |
2.1572 |
| C2 |
1.5121 |
| 2.3789 |
1.3847 |
2.1515 |
2.1572 |
1.1062 |
1.1047 |
| F3 |
1.3847 |
2.3789 |
| 2.8898 |
2.0315 |
2.0295 |
3.3204 |
2.5791 |
| F4 |
2.3789 |
1.3847 |
2.8898 |
| 3.3204 |
2.5791 |
2.0315 |
2.0295 |
| H5 |
1.1062 |
2.1515 |
2.0315 |
3.3204 |
| 1.8043 |
2.4207 |
2.5561 |
| H6 |
1.1047 |
2.1572 |
2.0295 |
2.5791 |
1.8043 |
| 2.5561 |
3.0704 |
| H7 |
2.1515 |
1.1062 |
3.3204 |
2.0315 |
2.4207 |
2.5561 |
| 1.8043 |
| H8 |
2.1572 |
1.1047 |
2.5791 |
2.0295 |
2.5561 |
3.0704 |
1.8043 |
|
Maximum atom distance is 3.3204Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.336 |
|
C2 |
C1 |
F3 |
110.336 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.540 |
|
C1 |
C2 |
H8 |
110.071 |
|
C2 |
C1 |
H5 |
109.540 |
|
C2 |
C1 |
H6 |
110.071 |
|
F3 |
C1 |
H5 |
108.775 |
|
F3 |
C1 |
H6 |
108.698 |
|
F4 |
C2 |
H7 |
108.775 |
|
F4 |
C2 |
H8 |
108.698 |
|
H5 |
C1 |
H6 |
109.393 |
|
H7 |
C2 |
H8 |
109.393 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.