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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 C6H5F (Fluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H INChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| F1 |
0.0000 |
0.0000 |
2.2720 |
|
2.2720 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9336 |
|
0.9336 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2140 |
0.2606 |
|
0.2606 |
1.2140 |
0.0000 |
| C4 |
0.0000 |
-1.2140 |
0.2606 |
|
0.2606 |
-1.2140 |
0.0000 |
| C5 |
0.0000 |
1.2055 |
-1.1323 |
|
-1.1323 |
1.2055 |
0.0000 |
| C6 |
0.0000 |
-1.2055 |
-1.1323 |
|
-1.1323 |
-1.2055 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-1.8314 |
|
-1.8314 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1373 |
0.8277 |
|
0.8277 |
2.1373 |
0.0000 |
| H9 |
0.0000 |
-2.1373 |
0.8277 |
|
0.8277 |
-2.1373 |
0.0000 |
| H10 |
0.0000 |
2.1472 |
-1.6708 |
|
-1.6708 |
2.1472 |
0.0000 |
| H11 |
0.0000 |
-2.1472 |
-1.6708 |
|
-1.6708 |
-2.1472 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-2.9156 |
|
-2.9156 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
F1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| F1 |
|
1.3384 |
2.3494 |
2.3494 |
3.6114 |
3.6114 |
4.1034 |
2.5796 |
2.5796 |
4.4895 |
4.4895 |
5.1876 |
| C2 |
1.3384 |
|
1.3881 |
1.3881 |
2.3919 |
2.3919 |
2.7650 |
2.1400 |
2.1400 |
3.3754 |
3.3754 |
3.8492 |
| C3 |
2.3494 |
1.3881 |
| 2.4280 |
1.3929 |
2.7918 |
2.4187 |
1.0836 |
3.3990 |
2.1450 |
3.8766 |
3.4003 |
| C4 |
2.3494 |
1.3881 |
2.4280 |
| 2.7918 |
1.3929 |
2.4187 |
3.3990 |
1.0836 |
3.8766 |
2.1450 |
3.4003 |
| C5 |
3.6114 |
2.3919 |
1.3929 |
2.7918 |
| 2.4110 |
1.3935 |
2.1702 |
3.8751 |
1.0848 |
3.3957 |
2.1526 |
| C6 |
3.6114 |
2.3919 |
2.7918 |
1.3929 |
2.4110 |
|
1.3935 |
3.8751 |
2.1702 |
3.3957 |
1.0848 |
2.1526 |
| C7 |
4.1034 |
2.7650 |
2.4187 |
2.4187 |
1.3935 |
1.3935 |
| 3.4116 |
3.4116 |
2.1532 |
2.1532 |
1.0842 |
| H8 |
2.5796 |
2.1400 |
1.0836 |
3.3990 |
2.1702 |
3.8751 |
3.4116 |
| 4.2747 |
2.4985 |
4.9598 |
4.3105 |
| H9 |
2.5796 |
2.1400 |
3.3990 |
1.0836 |
3.8751 |
2.1702 |
3.4116 |
4.2747 |
| 4.9598 |
2.4985 |
4.3105 |
| H10 |
4.4895 |
3.3754 |
2.1450 |
3.8766 |
1.0848 |
3.3957 |
2.1532 |
2.4985 |
4.9598 |
| 4.2944 |
2.4820 |
| H11 |
4.4895 |
3.3754 |
3.8766 |
2.1450 |
3.3957 |
1.0848 |
2.1532 |
4.9598 |
2.4985 |
4.2944 |
| 2.4820 |
| H12 |
5.1876 |
3.8492 |
3.4003 |
3.4003 |
2.1526 |
2.1526 |
1.0842 |
4.3105 |
4.3105 |
2.4820 |
2.4820 |
|
Maximum atom distance is 5.1876Å
between atoms F1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F1 |
C2 |
C3 |
119.029 |
|
F1 |
C2 |
C4 |
119.029 |
|
C2 |
C3 |
C5 |
118.684 |
|
C2 |
C4 |
C6 |
118.684 |
|
C3 |
C2 |
C4 |
121.943 |
|
C3 |
C5 |
C7 |
120.466 |
|
C4 |
C6 |
C7 |
120.466 |
|
C5 |
C7 |
C6 |
119.757 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
119.456 |
|
C2 |
C4 |
H9 |
119.456 |
|
C3 |
C5 |
H10 |
119.441 |
|
C4 |
C6 |
H11 |
119.441 |
|
C5 |
C3 |
H8 |
121.860 |
|
C5 |
C7 |
H12 |
120.122 |
|
C6 |
C4 |
H9 |
121.860 |
|
C6 |
C7 |
H12 |
120.122 |
|
C7 |
C5 |
H10 |
120.093 |
|
C7 |
C6 |
H11 |
120.093 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.