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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
BLYP/6-31G(2df,p)
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3818 |
|
1.3818 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3818 |
|
-1.3818 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2222 |
0.7012 |
|
0.7012 |
1.2222 |
0.0000 |
| C4 |
0.0000 |
-1.2222 |
0.7012 |
|
0.7012 |
-1.2222 |
0.0000 |
| C5 |
0.0000 |
-1.2222 |
-0.7012 |
|
-0.7012 |
-1.2222 |
0.0000 |
| C6 |
0.0000 |
1.2222 |
-0.7012 |
|
-0.7012 |
1.2222 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7345 |
|
2.7345 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7345 |
|
-2.7345 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1536 |
1.2671 |
|
1.2671 |
2.1536 |
0.0000 |
| H10 |
0.0000 |
-2.1536 |
1.2671 |
|
1.2671 |
-2.1536 |
0.0000 |
| H11 |
0.0000 |
-2.1536 |
-1.2671 |
|
-1.2671 |
-2.1536 |
0.0000 |
| H12 |
0.0000 |
2.1536 |
-1.2671 |
|
-1.2671 |
2.1536 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7637 |
1.3989 |
1.3989 |
2.4151 |
2.4151 |
1.3526 |
4.1163 |
2.1567 |
2.1567 |
3.4140 |
3.4140 |
| C2 |
2.7637 |
| 2.4151 |
2.4151 |
1.3989 |
1.3989 |
4.1163 |
1.3526 |
3.4140 |
3.4140 |
2.1567 |
2.1567 |
| C3 |
1.3989 |
2.4151 |
| 2.4444 |
2.8181 |
1.4024 |
2.3723 |
3.6466 |
1.0899 |
3.4229 |
3.9077 |
2.1776 |
| C4 |
1.3989 |
2.4151 |
2.4444 |
|
1.4024 |
2.8181 |
2.3723 |
3.6466 |
3.4229 |
1.0899 |
2.1776 |
3.9077 |
| C5 |
2.4151 |
1.3989 |
2.8181 |
1.4024 |
| 2.4444 |
3.6466 |
2.3723 |
3.9077 |
2.1776 |
1.0899 |
3.4229 |
| C6 |
2.4151 |
1.3989 |
1.4024 |
2.8181 |
2.4444 |
| 3.6466 |
2.3723 |
2.1776 |
3.9077 |
3.4229 |
1.0899 |
| F7 |
1.3526 |
4.1163 |
2.3723 |
2.3723 |
3.6466 |
3.6466 |
| 5.4689 |
2.6060 |
2.6060 |
4.5443 |
4.5443 |
| F8 |
4.1163 |
1.3526 |
3.6466 |
3.6466 |
2.3723 |
2.3723 |
5.4689 |
| 4.5443 |
4.5443 |
2.6060 |
2.6060 |
| H9 |
2.1567 |
3.4140 |
1.0899 |
3.4229 |
3.9077 |
2.1776 |
2.6060 |
4.5443 |
| 4.3073 |
4.9975 |
2.5342 |
| H10 |
2.1567 |
3.4140 |
3.4229 |
1.0899 |
2.1776 |
3.9077 |
2.6060 |
4.5443 |
4.3073 |
| 2.5342 |
4.9975 |
| H11 |
3.4140 |
2.1567 |
3.9077 |
2.1776 |
1.0899 |
3.4229 |
4.5443 |
2.6060 |
4.9975 |
2.5342 |
| 4.3073 |
| H12 |
3.4140 |
2.1567 |
2.1776 |
3.9077 |
3.4229 |
1.0899 |
4.5443 |
2.6060 |
2.5342 |
4.9975 |
4.3073 |
|
Maximum atom distance is 5.4689Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.113 |
|
C1 |
C4 |
C5 |
119.113 |
|
C2 |
C5 |
C4 |
119.113 |
|
C2 |
C6 |
C3 |
119.113 |
|
C3 |
C1 |
C4 |
121.773 |
|
C3 |
C1 |
F7 |
119.113 |
|
C4 |
C1 |
F7 |
119.113 |
|
C5 |
C2 |
C6 |
121.773 |
|
C5 |
C2 |
F8 |
119.113 |
|
C6 |
C2 |
F8 |
119.113 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.607 |
|
C1 |
C4 |
H10 |
119.607 |
|
C2 |
C5 |
H11 |
119.607 |
|
C2 |
C6 |
H12 |
119.607 |
|
C3 |
C6 |
H12 |
121.280 |
|
C4 |
C5 |
H11 |
121.280 |
|
C5 |
C4 |
H10 |
121.280 |
|
C6 |
C3 |
H9 |
121.280 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.