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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
CISD/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| F1 |
0.0000 |
0.0000 |
2.3031 |
|
2.3031 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9311 |
|
0.9311 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2088 |
0.2538 |
|
0.2538 |
1.2088 |
0.0000 |
| C4 |
0.0000 |
-1.2088 |
0.2538 |
|
0.2538 |
-1.2088 |
0.0000 |
| C5 |
0.0000 |
1.2065 |
-1.1396 |
|
-1.1396 |
1.2065 |
0.0000 |
| C6 |
0.0000 |
-1.2065 |
-1.1396 |
|
-1.1396 |
-1.2065 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-1.8404 |
|
-1.8404 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1299 |
0.8148 |
|
0.8148 |
2.1299 |
0.0000 |
| H9 |
0.0000 |
-2.1299 |
0.8148 |
|
0.8148 |
-2.1299 |
0.0000 |
| H10 |
0.0000 |
2.1447 |
-1.6754 |
|
-1.6754 |
2.1447 |
0.0000 |
| H11 |
0.0000 |
-2.1447 |
-1.6754 |
|
-1.6754 |
-2.1447 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-2.9206 |
|
-2.9206 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
F1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| F1 |
|
1.3720 |
2.3792 |
2.3792 |
3.6480 |
3.6480 |
4.1435 |
2.5984 |
2.5984 |
4.5197 |
4.5197 |
5.2237 |
| C2 |
1.3720 |
|
1.3856 |
1.3856 |
2.3966 |
2.3966 |
2.7715 |
2.1331 |
2.1331 |
3.3754 |
3.3754 |
3.8517 |
| C3 |
2.3792 |
1.3856 |
| 2.4175 |
1.3935 |
2.7884 |
2.4181 |
1.0786 |
3.3855 |
2.1442 |
3.8688 |
3.3968 |
| C4 |
2.3792 |
1.3856 |
2.4175 |
| 2.7884 |
1.3935 |
2.4181 |
3.3855 |
1.0786 |
3.8688 |
2.1442 |
3.3968 |
| C5 |
3.6480 |
2.3966 |
1.3935 |
2.7884 |
| 2.4130 |
1.3953 |
2.1616 |
3.8668 |
1.0804 |
3.3938 |
2.1512 |
| C6 |
3.6480 |
2.3966 |
2.7884 |
1.3935 |
2.4130 |
|
1.3953 |
3.8668 |
2.1616 |
3.3938 |
1.0804 |
2.1512 |
| C7 |
4.1435 |
2.7715 |
2.4181 |
2.4181 |
1.3953 |
1.3953 |
| 3.4040 |
3.4040 |
2.1511 |
2.1511 |
1.0802 |
| H8 |
2.5984 |
2.1331 |
1.0786 |
3.3855 |
2.1616 |
3.8668 |
3.4040 |
| 4.2599 |
2.4902 |
4.9471 |
4.3000 |
| H9 |
2.5984 |
2.1331 |
3.3855 |
1.0786 |
3.8668 |
2.1616 |
3.4040 |
4.2599 |
| 4.9471 |
2.4902 |
4.3000 |
| H10 |
4.5197 |
3.3754 |
2.1442 |
3.8688 |
1.0804 |
3.3938 |
2.1511 |
2.4902 |
4.9471 |
| 4.2894 |
2.4800 |
| H11 |
4.5197 |
3.3754 |
3.8688 |
2.1442 |
3.3938 |
1.0804 |
2.1511 |
4.9471 |
2.4902 |
4.2894 |
| 2.4800 |
| H12 |
5.2237 |
3.8517 |
3.3968 |
3.3968 |
2.1512 |
2.1512 |
1.0802 |
4.3000 |
4.3000 |
2.4800 |
2.4800 |
|
Maximum atom distance is 5.2237Å
between atoms F1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F1 |
C2 |
C3 |
119.262 |
|
F1 |
C2 |
C4 |
119.262 |
|
C2 |
C3 |
C5 |
119.170 |
|
C2 |
C4 |
C6 |
119.170 |
|
C3 |
C2 |
C4 |
121.476 |
|
C3 |
C5 |
C7 |
120.242 |
|
C4 |
C6 |
C7 |
120.242 |
|
C5 |
C7 |
C6 |
119.701 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
119.397 |
|
C2 |
C4 |
H9 |
119.397 |
|
C3 |
C5 |
H10 |
119.634 |
|
C4 |
C6 |
H11 |
119.634 |
|
C5 |
C3 |
H8 |
121.433 |
|
C5 |
C7 |
H12 |
120.150 |
|
C6 |
C4 |
H9 |
121.433 |
|
C6 |
C7 |
H12 |
120.150 |
|
C7 |
C5 |
H10 |
120.124 |
|
C7 |
C6 |
H11 |
120.124 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.