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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
PBEPBE/6-31G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3756 |
|
1.3756 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3756 |
|
-1.3756 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2274 |
0.7025 |
|
0.7025 |
1.2274 |
0.0000 |
| C4 |
0.0000 |
-1.2274 |
0.7025 |
|
0.7025 |
-1.2274 |
0.0000 |
| C5 |
0.0000 |
-1.2274 |
-0.7025 |
|
-0.7025 |
-1.2274 |
0.0000 |
| C6 |
0.0000 |
1.2274 |
-0.7025 |
|
-0.7025 |
1.2274 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7731 |
|
2.7731 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7731 |
|
-2.7731 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1595 |
1.2694 |
|
1.2694 |
2.1595 |
0.0000 |
| H10 |
0.0000 |
-2.1595 |
1.2694 |
|
1.2694 |
-2.1595 |
0.0000 |
| H11 |
0.0000 |
-2.1595 |
-1.2694 |
|
-1.2694 |
-2.1595 |
0.0000 |
| H12 |
0.0000 |
2.1595 |
-1.2694 |
|
-1.2694 |
2.1595 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7512 |
1.3999 |
1.3999 |
2.4136 |
2.4136 |
1.3975 |
4.1487 |
2.1621 |
2.1621 |
3.4146 |
3.4146 |
| C2 |
2.7512 |
| 2.4136 |
2.4136 |
1.3999 |
1.3999 |
4.1487 |
1.3975 |
3.4146 |
3.4146 |
2.1621 |
2.1621 |
| C3 |
1.3999 |
2.4136 |
| 2.4549 |
2.8286 |
1.4051 |
2.4071 |
3.6860 |
1.0909 |
3.4340 |
3.9192 |
2.1811 |
| C4 |
1.3999 |
2.4136 |
2.4549 |
|
1.4051 |
2.8286 |
2.4071 |
3.6860 |
3.4340 |
1.0909 |
2.1811 |
3.9192 |
| C5 |
2.4136 |
1.3999 |
2.8286 |
1.4051 |
| 2.4549 |
3.6860 |
2.4071 |
3.9192 |
2.1811 |
1.0909 |
3.4340 |
| C6 |
2.4136 |
1.3999 |
1.4051 |
2.8286 |
2.4549 |
| 3.6860 |
2.4071 |
2.1811 |
3.9192 |
3.4340 |
1.0909 |
| F7 |
1.3975 |
4.1487 |
2.4071 |
2.4071 |
3.6860 |
3.6860 |
| 5.5462 |
2.6314 |
2.6314 |
4.5831 |
4.5831 |
| F8 |
4.1487 |
1.3975 |
3.6860 |
3.6860 |
2.4071 |
2.4071 |
5.5462 |
| 4.5831 |
4.5831 |
2.6314 |
2.6314 |
| H9 |
2.1621 |
3.4146 |
1.0909 |
3.4340 |
3.9192 |
2.1811 |
2.6314 |
4.5831 |
| 4.3190 |
5.0099 |
2.5388 |
| H10 |
2.1621 |
3.4146 |
3.4340 |
1.0909 |
2.1811 |
3.9192 |
2.6314 |
4.5831 |
4.3190 |
| 2.5388 |
5.0099 |
| H11 |
3.4146 |
2.1621 |
3.9192 |
2.1811 |
1.0909 |
3.4340 |
4.5831 |
2.6314 |
5.0099 |
2.5388 |
| 4.3190 |
| H12 |
3.4146 |
2.1621 |
2.1811 |
3.9192 |
3.4340 |
1.0909 |
4.5831 |
2.6314 |
2.5388 |
5.0099 |
4.3190 |
|
Maximum atom distance is 5.5462Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
118.738 |
|
C1 |
C4 |
C5 |
118.738 |
|
C2 |
C5 |
C4 |
118.738 |
|
C2 |
C6 |
C3 |
118.738 |
|
C3 |
C1 |
C4 |
122.524 |
|
C3 |
C1 |
F7 |
118.738 |
|
C4 |
C1 |
F7 |
118.738 |
|
C5 |
C2 |
C6 |
122.524 |
|
C5 |
C2 |
F8 |
118.738 |
|
C6 |
C2 |
F8 |
118.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.954 |
|
C1 |
C4 |
H10 |
119.954 |
|
C2 |
C5 |
H11 |
119.954 |
|
C2 |
C6 |
H12 |
119.954 |
|
C3 |
C6 |
H12 |
121.308 |
|
C4 |
C5 |
H11 |
121.308 |
|
C5 |
C4 |
H10 |
121.308 |
|
C6 |
C3 |
H9 |
121.308 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.