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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4F2 (1,4-difluorobenzene)
1Ag D2H
1910171554
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N
wB97X-D/aug-cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3652 |
|
1.3652 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3652 |
|
-1.3652 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2161 |
0.6970 |
|
0.6970 |
1.2161 |
0.0000 |
| C4 |
0.0000 |
-1.2161 |
0.6970 |
|
0.6970 |
-1.2161 |
0.0000 |
| C5 |
0.0000 |
-1.2161 |
-0.6970 |
|
-0.6970 |
-1.2161 |
0.0000 |
| C6 |
0.0000 |
1.2161 |
-0.6970 |
|
-0.6970 |
1.2161 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7173 |
|
2.7173 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7173 |
|
-2.7173 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1465 |
1.2618 |
|
1.2618 |
2.1465 |
0.0000 |
| H10 |
0.0000 |
-2.1465 |
1.2618 |
|
1.2618 |
-2.1465 |
0.0000 |
| H11 |
0.0000 |
-2.1465 |
-1.2618 |
|
-1.2618 |
-2.1465 |
0.0000 |
| H12 |
0.0000 |
2.1465 |
-1.2618 |
|
-1.2618 |
2.1465 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7305 |
1.3875 |
1.3875 |
2.3941 |
2.3941 |
1.3521 |
4.0826 |
2.1490 |
2.1490 |
3.3925 |
3.3925 |
| C2 |
2.7305 |
| 2.3941 |
2.3941 |
1.3875 |
1.3875 |
4.0826 |
1.3521 |
3.3925 |
3.3925 |
2.1490 |
2.1490 |
| C3 |
1.3875 |
2.3941 |
| 2.4321 |
2.8033 |
1.3941 |
2.3580 |
3.6244 |
1.0884 |
3.4097 |
3.8915 |
2.1686 |
| C4 |
1.3875 |
2.3941 |
2.4321 |
|
1.3941 |
2.8033 |
2.3580 |
3.6244 |
3.4097 |
1.0884 |
2.1686 |
3.8915 |
| C5 |
2.3941 |
1.3875 |
2.8033 |
1.3941 |
| 2.4321 |
3.6244 |
2.3580 |
3.8915 |
2.1686 |
1.0884 |
3.4097 |
| C6 |
2.3941 |
1.3875 |
1.3941 |
2.8033 |
2.4321 |
| 3.6244 |
2.3580 |
2.1686 |
3.8915 |
3.4097 |
1.0884 |
| F7 |
1.3521 |
4.0826 |
2.3580 |
2.3580 |
3.6244 |
3.6244 |
| 5.4346 |
2.5935 |
2.5935 |
4.5212 |
4.5212 |
| F8 |
4.0826 |
1.3521 |
3.6244 |
3.6244 |
2.3580 |
2.3580 |
5.4346 |
| 4.5212 |
4.5212 |
2.5935 |
2.5935 |
| H9 |
2.1490 |
3.3925 |
1.0884 |
3.4097 |
3.8915 |
2.1686 |
2.5935 |
4.5212 |
| 4.2930 |
4.9798 |
2.5236 |
| H10 |
2.1490 |
3.3925 |
3.4097 |
1.0884 |
2.1686 |
3.8915 |
2.5935 |
4.5212 |
4.2930 |
| 2.5236 |
4.9798 |
| H11 |
3.3925 |
2.1490 |
3.8915 |
2.1686 |
1.0884 |
3.4097 |
4.5212 |
2.5935 |
4.9798 |
2.5236 |
| 4.2930 |
| H12 |
3.3925 |
2.1490 |
2.1686 |
3.8915 |
3.4097 |
1.0884 |
4.5212 |
2.5935 |
2.5236 |
4.9798 |
4.2930 |
|
Maximum atom distance is 5.4346Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
118.788 |
|
C1 |
C4 |
C5 |
118.788 |
|
C2 |
C5 |
C4 |
118.788 |
|
C2 |
C6 |
C3 |
118.788 |
|
C3 |
C1 |
C4 |
122.423 |
|
C3 |
C1 |
F7 |
118.788 |
|
C4 |
C1 |
F7 |
118.788 |
|
C5 |
C2 |
C6 |
122.423 |
|
C5 |
C2 |
F8 |
118.788 |
|
C6 |
C2 |
F8 |
118.788 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.956 |
|
C1 |
C4 |
H10 |
119.956 |
|
C2 |
C5 |
H11 |
119.956 |
|
C2 |
C6 |
H12 |
119.956 |
|
C3 |
C6 |
H12 |
121.256 |
|
C4 |
C5 |
H11 |
121.256 |
|
C5 |
C4 |
H10 |
121.256 |
|
C6 |
C3 |
H9 |
121.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.