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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 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
BLYP/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4272 |
|
1.4272 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4272 |
|
-1.4272 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2461 |
0.7071 |
|
0.7071 |
1.2461 |
0.0000 |
| C4 |
0.0000 |
-1.2461 |
0.7071 |
|
0.7071 |
-1.2461 |
0.0000 |
| C5 |
0.0000 |
-1.2461 |
-0.7071 |
|
-0.7071 |
-1.2461 |
0.0000 |
| C6 |
0.0000 |
1.2461 |
-0.7071 |
|
-0.7071 |
1.2461 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.8108 |
|
2.8108 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.8108 |
|
-2.8108 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1984 |
1.2695 |
|
1.2695 |
2.1984 |
0.0000 |
| H10 |
0.0000 |
-2.1984 |
1.2695 |
|
1.2695 |
-2.1984 |
0.0000 |
| H11 |
0.0000 |
-2.1984 |
-1.2695 |
|
-1.2695 |
-2.1984 |
0.0000 |
| H12 |
0.0000 |
2.1984 |
-1.2695 |
|
-1.2695 |
2.1984 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8544 |
1.4392 |
1.4392 |
2.4714 |
2.4714 |
1.3836 |
4.2380 |
2.2041 |
2.2041 |
3.4793 |
3.4793 |
| C2 |
2.8544 |
| 2.4714 |
2.4714 |
1.4392 |
1.4392 |
4.2380 |
1.3836 |
3.4793 |
3.4793 |
2.2041 |
2.2041 |
| C3 |
1.4392 |
2.4714 |
| 2.4922 |
2.8655 |
1.4141 |
2.4451 |
3.7321 |
1.1060 |
3.4901 |
3.9713 |
2.1940 |
| C4 |
1.4392 |
2.4714 |
2.4922 |
|
1.4141 |
2.8655 |
2.4451 |
3.7321 |
3.4901 |
1.1060 |
2.1940 |
3.9713 |
| C5 |
2.4714 |
1.4392 |
2.8655 |
1.4141 |
| 2.4922 |
3.7321 |
2.4451 |
3.9713 |
2.1940 |
1.1060 |
3.4901 |
| C6 |
2.4714 |
1.4392 |
1.4141 |
2.8655 |
2.4922 |
| 3.7321 |
2.4451 |
2.1940 |
3.9713 |
3.4901 |
1.1060 |
| F7 |
1.3836 |
4.2380 |
2.4451 |
2.4451 |
3.7321 |
3.7321 |
| 5.6216 |
2.6849 |
2.6849 |
4.6349 |
4.6349 |
| F8 |
4.2380 |
1.3836 |
3.7321 |
3.7321 |
2.4451 |
2.4451 |
5.6216 |
| 4.6349 |
4.6349 |
2.6849 |
2.6849 |
| H9 |
2.2041 |
3.4793 |
1.1060 |
3.4901 |
3.9713 |
2.1940 |
2.6849 |
4.6349 |
| 4.3968 |
5.0773 |
2.5390 |
| H10 |
2.2041 |
3.4793 |
3.4901 |
1.1060 |
2.1940 |
3.9713 |
2.6849 |
4.6349 |
4.3968 |
| 2.5390 |
5.0773 |
| H11 |
3.4793 |
2.2041 |
3.9713 |
2.1940 |
1.1060 |
3.4901 |
4.6349 |
2.6849 |
5.0773 |
2.5390 |
| 4.3968 |
| H12 |
3.4793 |
2.2041 |
2.1940 |
3.9713 |
3.4901 |
1.1060 |
4.6349 |
2.6849 |
2.5390 |
5.0773 |
4.3968 |
|
Maximum atom distance is 5.6216Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
120.024 |
|
C1 |
C4 |
C5 |
120.024 |
|
C2 |
C5 |
C4 |
120.024 |
|
C2 |
C6 |
C3 |
120.024 |
|
C3 |
C1 |
C4 |
119.953 |
|
C3 |
C1 |
F7 |
120.024 |
|
C4 |
C1 |
F7 |
120.024 |
|
C5 |
C2 |
C6 |
119.953 |
|
C5 |
C2 |
F8 |
120.024 |
|
C6 |
C2 |
F8 |
120.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.410 |
|
C1 |
C4 |
H10 |
119.410 |
|
C2 |
C5 |
H11 |
119.410 |
|
C2 |
C6 |
H12 |
119.410 |
|
C3 |
C6 |
H12 |
120.567 |
|
C4 |
C5 |
H11 |
120.567 |
|
C5 |
C4 |
H10 |
120.567 |
|
C6 |
C3 |
H9 |
120.567 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.