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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 (orthodifluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6965 |
-0.5349 |
|
-0.5349 |
0.6965 |
0.0000 |
| C2 |
0.0000 |
-0.6965 |
-0.5349 |
|
-0.5349 |
-0.6965 |
0.0000 |
| C3 |
0.0000 |
-1.3890 |
0.6673 |
|
0.6673 |
-1.3890 |
0.0000 |
| C4 |
0.0000 |
-0.6973 |
1.8764 |
|
1.8764 |
-0.6973 |
0.0000 |
| C5 |
0.0000 |
0.6973 |
1.8764 |
|
1.8764 |
0.6973 |
0.0000 |
| C6 |
0.0000 |
1.3890 |
0.6673 |
|
0.6673 |
1.3890 |
0.0000 |
| F7 |
0.0000 |
1.3662 |
-1.7222 |
|
-1.7222 |
1.3662 |
0.0000 |
| F8 |
0.0000 |
-1.3662 |
-1.7222 |
|
-1.7222 |
-1.3662 |
0.0000 |
| H9 |
0.0000 |
-2.4694 |
0.6362 |
|
0.6362 |
-2.4694 |
0.0000 |
| H10 |
0.0000 |
-1.2441 |
2.8108 |
|
2.8108 |
-1.2441 |
0.0000 |
| H11 |
0.0000 |
1.2441 |
2.8108 |
|
2.8108 |
1.2441 |
0.0000 |
| H12 |
0.0000 |
2.4694 |
0.6362 |
|
0.6362 |
2.4694 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3931 |
2.4072 |
2.7852 |
2.4113 |
1.3874 |
1.3631 |
2.3801 |
3.3757 |
3.8678 |
3.3902 |
2.1248 |
| C2 |
1.3931 |
|
1.3874 |
2.4113 |
2.7852 |
2.4072 |
2.3801 |
1.3631 |
2.1248 |
3.3902 |
3.8678 |
3.3757 |
| C3 |
2.4072 |
1.3874 |
|
1.3929 |
2.4113 |
2.7780 |
3.6471 |
2.3897 |
1.0809 |
2.1483 |
3.3952 |
3.8585 |
| C4 |
2.7852 |
2.4113 |
1.3929 |
|
1.3946 |
2.4113 |
4.1483 |
3.6602 |
2.1629 |
1.0826 |
2.1546 |
3.4009 |
| C5 |
2.4113 |
2.7852 |
2.4113 |
1.3946 |
|
1.3929 |
3.6602 |
4.1483 |
3.4009 |
2.1546 |
1.0826 |
2.1629 |
| C6 |
1.3874 |
2.4072 |
2.7780 |
2.4113 |
1.3929 |
| 2.3897 |
3.6471 |
3.8585 |
3.3952 |
2.1483 |
1.0809 |
| F7 |
1.3631 |
2.3801 |
3.6471 |
4.1483 |
3.6602 |
2.3897 |
| 2.7325 |
4.5027 |
5.2309 |
4.5346 |
2.6037 |
| F8 |
2.3801 |
1.3631 |
2.3897 |
3.6602 |
4.1483 |
3.6471 |
2.7325 |
| 2.6037 |
4.5346 |
5.2309 |
4.5027 |
| H9 |
3.3757 |
2.1248 |
1.0809 |
2.1629 |
3.4009 |
3.8585 |
4.5027 |
2.6037 |
| 2.4960 |
4.3034 |
4.9389 |
| H10 |
3.8678 |
3.3902 |
2.1483 |
1.0826 |
2.1546 |
3.3952 |
5.2309 |
4.5346 |
2.4960 |
| 2.4882 |
4.3034 |
| H11 |
3.3902 |
3.8678 |
3.3952 |
2.1546 |
1.0826 |
2.1483 |
4.5346 |
5.2309 |
4.3034 |
2.4882 |
| 2.4960 |
| H12 |
2.1248 |
3.3757 |
3.8585 |
3.4009 |
2.1629 |
1.0809 |
2.6037 |
4.5027 |
4.9389 |
4.3034 |
2.4960 |
|
Maximum atom distance is 5.2309Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.939 |
|
C1 |
C2 |
F8 |
119.425 |
|
C1 |
C6 |
C5 |
120.288 |
|
C2 |
C1 |
C6 |
119.939 |
|
C2 |
C1 |
F7 |
119.425 |
|
C2 |
C3 |
C4 |
120.288 |
|
C3 |
C2 |
F8 |
120.635 |
|
C3 |
C4 |
C5 |
119.773 |
|
C4 |
C5 |
C6 |
119.773 |
|
C6 |
C1 |
F7 |
120.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.291 |
|
C2 |
C3 |
H9 |
118.291 |
|
C3 |
C4 |
H10 |
119.893 |
|
C4 |
C3 |
H9 |
121.421 |
|
C4 |
C5 |
H11 |
120.334 |
|
C5 |
C4 |
H10 |
120.334 |
|
C5 |
C6 |
H12 |
121.421 |
|
C6 |
C5 |
H11 |
119.893 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.