|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
mPW1PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6916 |
-0.5341 |
|
-0.5341 |
0.6916 |
0.0000 |
| C2 |
0.0000 |
-0.6916 |
-0.5341 |
|
-0.5341 |
-0.6916 |
-0.0000 |
| C3 |
0.0000 |
-1.3896 |
0.6566 |
|
0.6566 |
-1.3896 |
-0.0000 |
| C4 |
0.0000 |
-0.6943 |
1.8566 |
|
1.8566 |
-0.6943 |
-0.0000 |
| C5 |
0.0000 |
0.6943 |
1.8566 |
|
1.8566 |
0.6943 |
0.0000 |
| C6 |
0.0000 |
1.3896 |
0.6566 |
|
0.6566 |
1.3896 |
0.0000 |
| F7 |
0.0000 |
1.3459 |
-1.6990 |
|
-1.6990 |
1.3459 |
0.0000 |
| F8 |
0.0000 |
-1.3459 |
-1.6990 |
|
-1.6990 |
-1.3459 |
-0.0000 |
| H9 |
0.0000 |
-2.4717 |
0.6242 |
|
0.6242 |
-2.4717 |
-0.0000 |
| H10 |
0.0000 |
-1.2409 |
2.7914 |
|
2.7914 |
-1.2409 |
-0.0000 |
| H11 |
0.0000 |
1.2409 |
2.7914 |
|
2.7914 |
1.2409 |
0.0000 |
| H12 |
0.0000 |
2.4717 |
0.6242 |
|
0.6242 |
2.4717 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3831 |
2.3977 |
2.7634 |
2.3907 |
1.3802 |
1.3361 |
2.3470 |
3.3686 |
3.8462 |
3.3706 |
2.1238 |
| C2 |
1.3831 |
|
1.3802 |
2.3907 |
2.7634 |
2.3977 |
2.3470 |
1.3361 |
2.1238 |
3.3706 |
3.8462 |
3.3686 |
| C3 |
2.3977 |
1.3802 |
|
1.3868 |
2.4047 |
2.7791 |
3.6100 |
2.3560 |
1.0826 |
2.1400 |
3.3877 |
3.8614 |
| C4 |
2.7634 |
2.3907 |
1.3868 |
|
1.3886 |
2.4047 |
4.0994 |
3.6148 |
2.1628 |
1.0829 |
2.1492 |
3.3974 |
| C5 |
2.3907 |
2.7634 |
2.4047 |
1.3886 |
|
1.3868 |
3.6148 |
4.0994 |
3.3974 |
2.1492 |
1.0829 |
2.1628 |
| C6 |
1.3802 |
2.3977 |
2.7791 |
2.4047 |
1.3868 |
| 2.3560 |
3.6100 |
3.8614 |
3.3877 |
2.1400 |
1.0826 |
| F7 |
1.3361 |
2.3470 |
3.6100 |
4.0994 |
3.6148 |
2.3560 |
| 2.6919 |
4.4689 |
5.1822 |
4.4916 |
2.5816 |
| F8 |
2.3470 |
1.3361 |
2.3560 |
3.6148 |
4.0994 |
3.6100 |
2.6919 |
| 2.5816 |
4.4916 |
5.1822 |
4.4689 |
| H9 |
3.3686 |
2.1238 |
1.0826 |
2.1628 |
3.3974 |
3.8614 |
4.4689 |
2.5816 |
| 2.4923 |
4.2988 |
4.9433 |
| H10 |
3.8462 |
3.3706 |
2.1400 |
1.0829 |
2.1492 |
3.3877 |
5.1822 |
4.4916 |
2.4923 |
| 2.4818 |
4.2988 |
| H11 |
3.3706 |
3.8462 |
3.3877 |
2.1492 |
1.0829 |
2.1400 |
4.4916 |
5.1822 |
4.2988 |
2.4818 |
| 2.4923 |
| H12 |
2.1238 |
3.3686 |
3.8614 |
3.3974 |
2.1628 |
1.0826 |
2.5816 |
4.4689 |
4.9433 |
4.2988 |
2.4923 |
|
Maximum atom distance is 5.1822Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.379 |
|
C1 |
C2 |
F8 |
119.325 |
|
C1 |
C6 |
C5 |
119.534 |
|
C2 |
C1 |
C6 |
120.379 |
|
C2 |
C1 |
F7 |
119.325 |
|
C2 |
C3 |
C4 |
119.534 |
|
C3 |
C2 |
F8 |
120.296 |
|
C3 |
C4 |
C5 |
120.088 |
|
C4 |
C5 |
C6 |
120.088 |
|
C6 |
C1 |
F7 |
120.296 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.662 |
|
C2 |
C3 |
H9 |
118.662 |
|
C3 |
C4 |
H10 |
119.597 |
|
C4 |
C3 |
H9 |
121.804 |
|
C4 |
C5 |
H11 |
120.316 |
|
C5 |
C4 |
H10 |
120.316 |
|
C5 |
C6 |
H12 |
121.804 |
|
C6 |
C5 |
H11 |
119.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.