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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
HF/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6849 |
-0.5217 |
|
-0.5217 |
0.6849 |
-0.0000 |
| C2 |
0.0000 |
-0.6849 |
-0.5217 |
|
-0.5217 |
-0.6849 |
0.0000 |
| C3 |
0.0000 |
-1.3855 |
0.6589 |
|
0.6589 |
-1.3855 |
0.0000 |
| C4 |
0.0000 |
-0.6931 |
1.8570 |
|
1.8570 |
-0.6931 |
0.0000 |
| C5 |
0.0000 |
0.6931 |
1.8570 |
|
1.8570 |
0.6931 |
-0.0000 |
| C6 |
0.0000 |
1.3855 |
0.6589 |
|
0.6589 |
1.3855 |
-0.0000 |
| F7 |
0.0000 |
1.3523 |
-1.7077 |
|
-1.7077 |
1.3523 |
-0.0000 |
| F8 |
0.0000 |
-1.3523 |
-1.7077 |
|
-1.7077 |
-1.3523 |
0.0000 |
| H9 |
0.0000 |
-2.4536 |
0.6240 |
|
0.6240 |
-2.4536 |
0.0000 |
| H10 |
0.0000 |
-1.2330 |
2.7801 |
|
2.7801 |
-1.2330 |
0.0000 |
| H11 |
0.0000 |
1.2330 |
2.7801 |
|
2.7801 |
1.2330 |
-0.0000 |
| H12 |
0.0000 |
2.4536 |
0.6240 |
|
0.6240 |
2.4536 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3698 |
2.3834 |
2.7490 |
2.3787 |
1.3729 |
1.3608 |
2.3573 |
3.3411 |
3.8185 |
3.3471 |
2.1074 |
| C2 |
1.3698 |
|
1.3729 |
2.3787 |
2.7490 |
2.3834 |
2.3573 |
1.3608 |
2.1074 |
3.3471 |
3.8185 |
3.3411 |
| C3 |
2.3834 |
1.3729 |
|
1.3837 |
2.3991 |
2.7709 |
3.6189 |
2.3668 |
1.0687 |
2.1267 |
3.3699 |
3.8392 |
| C4 |
2.7490 |
2.3787 |
1.3837 |
|
1.3861 |
2.3991 |
4.1098 |
3.6251 |
2.1493 |
1.0695 |
2.1359 |
3.3796 |
| C5 |
2.3787 |
2.7490 |
2.3991 |
1.3861 |
|
1.3837 |
3.6251 |
4.1098 |
3.3796 |
2.1359 |
1.0695 |
2.1493 |
| C6 |
1.3729 |
2.3834 |
2.7709 |
2.3991 |
1.3837 |
| 2.3668 |
3.6189 |
3.8392 |
3.3699 |
2.1267 |
1.0687 |
| F7 |
1.3608 |
2.3573 |
3.6189 |
4.1098 |
3.6251 |
2.3668 |
| 2.7046 |
4.4634 |
5.1792 |
4.4894 |
2.5787 |
| F8 |
2.3573 |
1.3608 |
2.3668 |
3.6251 |
4.1098 |
3.6189 |
2.7046 |
| 2.5787 |
4.4894 |
5.1792 |
4.4634 |
| H9 |
3.3411 |
2.1074 |
1.0687 |
2.1493 |
3.3796 |
3.8392 |
4.4634 |
2.5787 |
| 2.4776 |
4.2708 |
4.9072 |
| H10 |
3.8185 |
3.3471 |
2.1267 |
1.0695 |
2.1359 |
3.3699 |
5.1792 |
4.4894 |
2.4776 |
| 2.4661 |
4.2708 |
| H11 |
3.3471 |
3.8185 |
3.3699 |
2.1359 |
1.0695 |
2.1267 |
4.4894 |
5.1792 |
4.2708 |
2.4661 |
| 2.4776 |
| H12 |
2.1074 |
3.3411 |
3.8392 |
3.3796 |
2.1493 |
1.0687 |
2.5787 |
4.4634 |
4.9072 |
4.2708 |
2.4776 |
|
Maximum atom distance is 5.1792Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.682 |
|
C1 |
C2 |
F8 |
119.369 |
|
C1 |
C6 |
C5 |
119.293 |
|
C2 |
C1 |
C6 |
120.682 |
|
C2 |
C1 |
F7 |
119.369 |
|
C2 |
C3 |
C4 |
119.293 |
|
C3 |
C2 |
F8 |
119.949 |
|
C3 |
C4 |
C5 |
120.025 |
|
C4 |
C5 |
C6 |
120.025 |
|
C6 |
C1 |
F7 |
119.949 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.810 |
|
C2 |
C3 |
H9 |
118.810 |
|
C3 |
C4 |
H10 |
119.652 |
|
C4 |
C3 |
H9 |
121.897 |
|
C4 |
C5 |
H11 |
120.323 |
|
C5 |
C4 |
H10 |
120.323 |
|
C5 |
C6 |
H12 |
121.897 |
|
C6 |
C5 |
H11 |
119.652 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.