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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)
1Ag C2H anti
1910171554
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 INChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N
MP3=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4204 |
0.6253 |
0.0000 |
|
0.6855 |
0.3128 |
0.0000 |
| C2 |
-0.4204 |
-0.6253 |
0.0000 |
|
-0.6855 |
-0.3128 |
0.0000 |
| F3 |
-0.4204 |
1.7091 |
0.0000 |
|
1.6177 |
-0.6935 |
0.0000 |
| F4 |
0.4204 |
-1.7091 |
0.0000 |
|
-1.6177 |
0.6935 |
0.0000 |
| H5 |
1.0452 |
0.6626 |
0.8844 |
|
0.8242 |
0.9232 |
0.8844 |
| H6 |
1.0452 |
0.6626 |
-0.8844 |
|
0.8242 |
0.9232 |
-0.8844 |
| H7 |
-1.0452 |
-0.6626 |
0.8844 |
|
-0.8242 |
-0.9232 |
0.8844 |
| H8 |
-1.0452 |
-0.6626 |
-0.8844 |
|
-0.8242 |
-0.9232 |
-0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5070 |
1.3717 |
2.3344 |
1.0835 |
1.0835 |
2.1422 |
2.1422 |
| C2 |
1.5070 |
| 2.3344 |
1.3717 |
2.1422 |
2.1422 |
1.0835 |
1.0835 |
| F3 |
1.3717 |
2.3344 |
| 3.5201 |
2.0063 |
2.0063 |
2.6072 |
2.6072 |
| F4 |
2.3344 |
1.3717 |
3.5201 |
| 2.6072 |
2.6072 |
2.0063 |
2.0063 |
| H5 |
1.0835 |
2.1422 |
2.0063 |
2.6072 |
| 1.7688 |
2.4752 |
3.0422 |
| H6 |
1.0835 |
2.1422 |
2.0063 |
2.6072 |
1.7688 |
| 3.0422 |
2.4752 |
| H7 |
2.1422 |
1.0835 |
2.6072 |
2.0063 |
2.4752 |
3.0422 |
| 1.7688 |
| H8 |
2.1422 |
1.0835 |
2.6072 |
2.0063 |
3.0422 |
2.4752 |
1.7688 |
|
Maximum atom distance is 3.5201Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.284 |
|
C2 |
C1 |
F3 |
108.284 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.507 |
|
C1 |
C2 |
H8 |
110.507 |
|
C2 |
C1 |
H5 |
110.507 |
|
C2 |
C1 |
H6 |
110.507 |
|
F3 |
C1 |
H5 |
109.043 |
|
F3 |
C1 |
H6 |
109.043 |
|
F4 |
C2 |
H7 |
109.043 |
|
F4 |
C2 |
H8 |
109.043 |
|
H5 |
C1 |
H6 |
109.419 |
|
H7 |
C2 |
H8 |
109.419 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.