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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
B97D3/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| F1 |
0.0000 |
0.0000 |
2.2879 |
|
2.2879 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9289 |
|
0.9289 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2180 |
0.2594 |
|
0.2594 |
1.2180 |
0.0000 |
| C4 |
0.0000 |
-1.2180 |
0.2594 |
|
0.2594 |
-1.2180 |
0.0000 |
| C5 |
0.0000 |
1.2080 |
-1.1364 |
|
-1.1364 |
1.2080 |
0.0000 |
| C6 |
0.0000 |
-1.2080 |
-1.1364 |
|
-1.1364 |
-1.2080 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-1.8360 |
|
-1.8360 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1438 |
0.8244 |
|
0.8244 |
2.1438 |
0.0000 |
| H9 |
0.0000 |
-2.1438 |
0.8244 |
|
0.8244 |
-2.1438 |
0.0000 |
| H10 |
0.0000 |
2.1503 |
-1.6759 |
|
-1.6759 |
2.1503 |
0.0000 |
| H11 |
0.0000 |
-2.1503 |
-1.6759 |
|
-1.6759 |
-2.1503 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-2.9213 |
|
-2.9213 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
F1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| F1 |
|
1.3590 |
2.3660 |
2.3660 |
3.6311 |
3.6311 |
4.1239 |
2.5957 |
2.5957 |
4.5094 |
4.5094 |
5.2091 |
| C2 |
1.3590 |
|
1.3898 |
1.3898 |
2.3926 |
2.3926 |
2.7649 |
2.1464 |
2.1464 |
3.3777 |
3.3777 |
3.8502 |
| C3 |
2.3660 |
1.3898 |
| 2.4360 |
1.3959 |
2.7989 |
2.4237 |
1.0846 |
3.4090 |
2.1482 |
3.8847 |
3.4059 |
| C4 |
2.3660 |
1.3898 |
2.4360 |
| 2.7989 |
1.3959 |
2.4237 |
3.4090 |
1.0846 |
3.8847 |
2.1482 |
3.4059 |
| C5 |
3.6311 |
2.3926 |
1.3959 |
2.7989 |
| 2.4160 |
1.3960 |
2.1727 |
3.8832 |
1.0858 |
3.4013 |
2.1552 |
| C6 |
3.6311 |
2.3926 |
2.7989 |
1.3959 |
2.4160 |
|
1.3960 |
3.8832 |
2.1727 |
3.4013 |
1.0858 |
2.1552 |
| C7 |
4.1239 |
2.7649 |
2.4237 |
2.4237 |
1.3960 |
1.3960 |
| 3.4167 |
3.4167 |
2.1562 |
2.1562 |
1.0853 |
| H8 |
2.5957 |
2.1464 |
1.0846 |
3.4090 |
2.1727 |
3.8832 |
3.4167 |
| 4.2877 |
2.5003 |
4.9690 |
4.3158 |
| H9 |
2.5957 |
2.1464 |
3.4090 |
1.0846 |
3.8832 |
2.1727 |
3.4167 |
4.2877 |
| 4.9690 |
2.5003 |
4.3158 |
| H10 |
4.5094 |
3.3777 |
2.1482 |
3.8847 |
1.0858 |
3.4013 |
2.1562 |
2.5003 |
4.9690 |
| 4.3006 |
2.4849 |
| H11 |
4.5094 |
3.3777 |
3.8847 |
2.1482 |
3.4013 |
1.0858 |
2.1562 |
4.9690 |
2.5003 |
4.3006 |
| 2.4849 |
| H12 |
5.2091 |
3.8502 |
3.4059 |
3.4059 |
2.1552 |
2.1552 |
1.0853 |
4.3158 |
4.3158 |
2.4849 |
2.4849 |
|
Maximum atom distance is 5.2091Å
between atoms F1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F1 |
C2 |
C3 |
118.795 |
|
F1 |
C2 |
C4 |
118.795 |
|
C2 |
C3 |
C5 |
118.385 |
|
C2 |
C4 |
C6 |
118.385 |
|
C3 |
C2 |
C4 |
122.410 |
|
C3 |
C5 |
C7 |
120.487 |
|
C4 |
C6 |
C7 |
120.487 |
|
C5 |
C7 |
C6 |
119.846 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
119.813 |
|
C2 |
C4 |
H9 |
119.813 |
|
C3 |
C5 |
H10 |
119.383 |
|
C4 |
C6 |
H11 |
119.383 |
|
C5 |
C3 |
H8 |
121.802 |
|
C5 |
C7 |
H12 |
120.077 |
|
C6 |
C4 |
H9 |
121.802 |
|
C6 |
C7 |
H12 |
120.077 |
|
C7 |
C5 |
H10 |
120.130 |
|
C7 |
C6 |
H11 |
120.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.