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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
HF/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2623 |
0.7041 |
0.5096 |
|
0.5345 |
0.2070 |
0.7041 |
| C2 |
-0.2623 |
-0.7041 |
0.5096 |
|
0.4790 |
-0.3148 |
-0.7041 |
| F3 |
-0.2623 |
1.4113 |
-0.5446 |
|
-0.5693 |
-0.2033 |
1.4113 |
| F4 |
0.2623 |
-1.4113 |
-0.5446 |
|
-0.5138 |
0.3185 |
-1.4113 |
| H5 |
-0.0342 |
1.2066 |
1.4298 |
|
1.4182 |
-0.1852 |
1.2066 |
| H6 |
1.3459 |
0.7160 |
0.4136 |
|
0.5536 |
1.2946 |
0.7160 |
| H7 |
0.0342 |
-1.2066 |
1.4298 |
|
1.4254 |
-0.1172 |
-1.2066 |
| H8 |
-1.3459 |
-0.7160 |
0.4136 |
|
0.2689 |
-1.3820 |
-0.7160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5028 |
1.3736 |
2.3635 |
1.0896 |
1.0878 |
2.1330 |
2.1476 |
| C2 |
1.5028 |
| 2.3635 |
1.3736 |
2.1330 |
2.1476 |
1.0896 |
1.0878 |
| F3 |
1.3736 |
2.3635 |
| 2.8709 |
1.9981 |
1.9969 |
3.2924 |
2.5724 |
| F4 |
2.3635 |
1.3736 |
2.8709 |
| 3.2924 |
2.5724 |
1.9981 |
1.9969 |
| H5 |
1.0896 |
2.1330 |
1.9981 |
3.2924 |
| 1.7827 |
2.4142 |
2.5396 |
| H6 |
1.0878 |
2.1476 |
1.9969 |
2.5724 |
1.7827 |
| 2.5396 |
3.0489 |
| H7 |
2.1330 |
1.0896 |
3.2924 |
1.9981 |
2.4142 |
2.5396 |
| 1.7827 |
| H8 |
2.1476 |
1.0878 |
2.5724 |
1.9969 |
2.5396 |
3.0489 |
1.7827 |
|
Maximum atom distance is 3.2924Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.431 |
|
C2 |
C1 |
F3 |
110.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.702 |
|
C1 |
C2 |
H8 |
110.976 |
|
C2 |
C1 |
H5 |
109.702 |
|
C2 |
C1 |
H6 |
110.976 |
|
F3 |
C1 |
H5 |
107.866 |
|
F3 |
C1 |
H6 |
107.883 |
|
F4 |
C2 |
H7 |
107.866 |
|
F4 |
C2 |
H8 |
107.883 |
|
H5 |
C1 |
H6 |
109.916 |
|
H7 |
C2 |
H8 |
109.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.