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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
B3PW91/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3822 |
|
1.3822 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3822 |
|
-1.3822 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2073 |
0.6955 |
|
0.6955 |
1.2073 |
0.0000 |
| C4 |
0.0000 |
-1.2073 |
0.6955 |
|
0.6955 |
-1.2073 |
0.0000 |
| C5 |
0.0000 |
-1.2073 |
-0.6955 |
|
-0.6955 |
-1.2073 |
0.0000 |
| C6 |
0.0000 |
1.2073 |
-0.6955 |
|
-0.6955 |
1.2073 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7491 |
|
2.7491 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7491 |
|
-2.7491 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1353 |
1.2523 |
|
1.2523 |
2.1353 |
0.0000 |
| H10 |
0.0000 |
-2.1353 |
1.2523 |
|
1.2523 |
-2.1353 |
0.0000 |
| H11 |
0.0000 |
-2.1353 |
-1.2523 |
|
-1.2523 |
-2.1353 |
0.0000 |
| H12 |
0.0000 |
2.1353 |
-1.2523 |
|
-1.2523 |
2.1353 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7644 |
1.3889 |
1.3889 |
2.4030 |
2.4030 |
1.3669 |
4.1313 |
2.1393 |
2.1393 |
3.3912 |
3.3912 |
| C2 |
2.7644 |
| 2.4030 |
2.4030 |
1.3889 |
1.3889 |
4.1313 |
1.3669 |
3.3912 |
3.3912 |
2.1393 |
2.1393 |
| C3 |
1.3889 |
2.4030 |
| 2.4146 |
2.7866 |
1.3910 |
2.3822 |
3.6501 |
1.0823 |
3.3887 |
3.8687 |
2.1576 |
| C4 |
1.3889 |
2.4030 |
2.4146 |
|
1.3910 |
2.7866 |
2.3822 |
3.6501 |
3.3887 |
1.0823 |
2.1576 |
3.8687 |
| C5 |
2.4030 |
1.3889 |
2.7866 |
1.3910 |
| 2.4146 |
3.6501 |
2.3822 |
3.8687 |
2.1576 |
1.0823 |
3.3887 |
| C6 |
2.4030 |
1.3889 |
1.3910 |
2.7866 |
2.4146 |
| 3.6501 |
2.3822 |
2.1576 |
3.8687 |
3.3887 |
1.0823 |
| F7 |
1.3669 |
4.1313 |
2.3822 |
2.3822 |
3.6501 |
3.6501 |
| 5.4982 |
2.6077 |
2.6077 |
4.5355 |
4.5355 |
| F8 |
4.1313 |
1.3669 |
3.6501 |
3.6501 |
2.3822 |
2.3822 |
5.4982 |
| 4.5355 |
4.5355 |
2.6077 |
2.6077 |
| H9 |
2.1393 |
3.3912 |
1.0823 |
3.3887 |
3.8687 |
2.1576 |
2.6077 |
4.5355 |
| 4.2707 |
4.9509 |
2.5046 |
| H10 |
2.1393 |
3.3912 |
3.3887 |
1.0823 |
2.1576 |
3.8687 |
2.6077 |
4.5355 |
4.2707 |
| 2.5046 |
4.9509 |
| H11 |
3.3912 |
2.1393 |
3.8687 |
2.1576 |
1.0823 |
3.3887 |
4.5355 |
2.6077 |
4.9509 |
2.5046 |
| 4.2707 |
| H12 |
3.3912 |
2.1393 |
2.1576 |
3.8687 |
3.3887 |
1.0823 |
4.5355 |
2.6077 |
2.5046 |
4.9509 |
4.2707 |
|
Maximum atom distance is 5.4982Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.630 |
|
C1 |
C4 |
C5 |
119.630 |
|
C2 |
C5 |
C4 |
119.630 |
|
C2 |
C6 |
C3 |
119.630 |
|
C3 |
C1 |
C4 |
120.740 |
|
C3 |
C1 |
F7 |
119.630 |
|
C4 |
C1 |
F7 |
119.630 |
|
C5 |
C2 |
C6 |
120.740 |
|
C5 |
C2 |
F8 |
119.630 |
|
C6 |
C2 |
F8 |
119.630 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.406 |
|
C1 |
C4 |
H10 |
119.406 |
|
C2 |
C5 |
H11 |
119.406 |
|
C2 |
C6 |
H12 |
119.406 |
|
C3 |
C6 |
H12 |
120.964 |
|
C4 |
C5 |
H11 |
120.964 |
|
C5 |
C4 |
H10 |
120.964 |
|
C6 |
C3 |
H9 |
120.964 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.