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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
CISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6863 |
-0.5289 |
|
-0.5289 |
0.6863 |
-0.0000 |
| C2 |
0.0000 |
-0.6863 |
-0.5289 |
|
-0.5289 |
-0.6863 |
0.0000 |
| C3 |
0.0000 |
-1.3856 |
0.6536 |
|
0.6536 |
-1.3856 |
0.0000 |
| C4 |
0.0000 |
-0.6923 |
1.8502 |
|
1.8502 |
-0.6923 |
0.0000 |
| C5 |
0.0000 |
0.6923 |
1.8502 |
|
1.8502 |
0.6923 |
-0.0000 |
| C6 |
0.0000 |
1.3856 |
0.6536 |
|
0.6536 |
1.3856 |
-0.0000 |
| F7 |
0.0000 |
1.3364 |
-1.6942 |
|
-1.6942 |
1.3364 |
-0.0000 |
| F8 |
0.0000 |
-1.3364 |
-1.6942 |
|
-1.6942 |
-1.3364 |
0.0000 |
| H9 |
0.0000 |
-2.4610 |
0.6194 |
|
0.6194 |
-2.4610 |
0.0000 |
| H10 |
0.0000 |
-1.2356 |
2.7795 |
|
2.7795 |
-1.2356 |
0.0000 |
| H11 |
0.0000 |
1.2356 |
2.7795 |
|
2.7795 |
1.2356 |
-0.0000 |
| H12 |
0.0000 |
2.4610 |
0.6194 |
|
0.6194 |
2.4610 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3727 |
2.3856 |
2.7496 |
2.3790 |
1.3737 |
1.3344 |
2.3344 |
3.3503 |
3.8261 |
3.3536 |
2.1138 |
| C2 |
1.3727 |
|
1.3737 |
2.3790 |
2.7496 |
2.3856 |
2.3344 |
1.3344 |
2.1138 |
3.3536 |
3.8261 |
3.3503 |
| C3 |
2.3856 |
1.3737 |
|
1.3829 |
2.3978 |
2.7712 |
3.5946 |
2.3483 |
1.0760 |
2.1312 |
3.3749 |
3.8468 |
| C4 |
2.7496 |
2.3790 |
1.3829 |
|
1.3845 |
2.3978 |
4.0839 |
3.6024 |
2.1549 |
1.0765 |
2.1402 |
3.3850 |
| C5 |
2.3790 |
2.7496 |
2.3978 |
1.3845 |
|
1.3829 |
3.6024 |
4.0839 |
3.3850 |
2.1402 |
1.0765 |
2.1549 |
| C6 |
1.3737 |
2.3856 |
2.7712 |
2.3978 |
1.3829 |
| 2.3483 |
3.5946 |
3.8468 |
3.3749 |
2.1312 |
1.0760 |
| F7 |
1.3344 |
2.3344 |
3.5946 |
4.0839 |
3.6024 |
2.3483 |
| 2.6728 |
4.4467 |
5.1603 |
4.4748 |
2.5725 |
| F8 |
2.3344 |
1.3344 |
2.3483 |
3.6024 |
4.0839 |
3.5946 |
2.6728 |
| 2.5725 |
4.4748 |
5.1603 |
4.4467 |
| H9 |
3.3503 |
2.1138 |
1.0760 |
2.1549 |
3.3850 |
3.8468 |
4.4467 |
2.5725 |
| 2.4835 |
4.2815 |
4.9221 |
| H10 |
3.8261 |
3.3536 |
2.1312 |
1.0765 |
2.1402 |
3.3749 |
5.1603 |
4.4748 |
2.4835 |
| 2.4713 |
4.2815 |
| H11 |
3.3536 |
3.8261 |
3.3749 |
2.1402 |
1.0765 |
2.1312 |
4.4748 |
5.1603 |
4.2815 |
2.4713 |
| 2.4835 |
| H12 |
2.1138 |
3.3503 |
3.8468 |
3.3850 |
2.1549 |
1.0760 |
2.5725 |
4.4467 |
4.9221 |
4.2815 |
2.4835 |
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Maximum atom distance is 5.1603Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.598 |
|
C1 |
C2 |
F8 |
119.153 |
|
C1 |
C6 |
C5 |
119.313 |
|
C2 |
C1 |
C6 |
120.598 |
|
C2 |
C1 |
F7 |
119.153 |
|
C2 |
C3 |
C4 |
119.313 |
|
C3 |
C2 |
F8 |
120.248 |
|
C3 |
C4 |
C5 |
120.089 |
|
C4 |
C5 |
C6 |
120.089 |
|
C6 |
C1 |
F7 |
120.248 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.775 |
|
C2 |
C3 |
H9 |
118.775 |
|
C3 |
C4 |
H10 |
119.597 |
|
C4 |
C3 |
H9 |
121.911 |
|
C4 |
C5 |
H11 |
120.315 |
|
C5 |
C4 |
H10 |
120.315 |
|
C5 |
C6 |
H12 |
121.911 |
|
C6 |
C5 |
H11 |
119.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.