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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
QCISD/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6947 |
-0.5344 |
|
-0.5344 |
0.6947 |
-0.0000 |
| C2 |
0.0000 |
-0.6947 |
-0.5344 |
|
-0.5344 |
-0.6947 |
0.0000 |
| C3 |
0.0000 |
-1.3987 |
0.6619 |
|
0.6619 |
-1.3987 |
0.0000 |
| C4 |
0.0000 |
-0.6985 |
1.8689 |
|
1.8689 |
-0.6985 |
0.0000 |
| C5 |
0.0000 |
0.6985 |
1.8689 |
|
1.8689 |
0.6985 |
-0.0000 |
| C6 |
0.0000 |
1.3987 |
0.6619 |
|
0.6619 |
1.3987 |
-0.0000 |
| F7 |
0.0000 |
1.3515 |
-1.7121 |
|
-1.7121 |
1.3515 |
-0.0000 |
| F8 |
0.0000 |
-1.3515 |
-1.7121 |
|
-1.7121 |
-1.3515 |
0.0000 |
| H9 |
0.0000 |
-2.4786 |
0.6283 |
|
0.6283 |
-2.4786 |
0.0000 |
| H10 |
0.0000 |
-1.2436 |
2.8023 |
|
2.8023 |
-1.2436 |
0.0000 |
| H11 |
0.0000 |
1.2436 |
2.8023 |
|
2.8023 |
1.2436 |
-0.0000 |
| H12 |
0.0000 |
2.4786 |
0.6283 |
|
0.6283 |
2.4786 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3894 |
2.4111 |
2.7780 |
2.4034 |
1.3881 |
1.3484 |
2.3609 |
3.3796 |
3.8589 |
3.3816 |
2.1294 |
| C2 |
1.3894 |
|
1.3881 |
2.4034 |
2.7780 |
2.4111 |
2.3609 |
1.3484 |
2.1294 |
3.3816 |
3.8589 |
3.3796 |
| C3 |
2.4111 |
1.3881 |
|
1.3955 |
2.4198 |
2.7974 |
3.6331 |
2.3744 |
1.0804 |
2.1460 |
3.4005 |
3.8774 |
| C4 |
2.7780 |
2.4034 |
1.3955 |
|
1.3969 |
2.4198 |
4.1263 |
3.6401 |
2.1698 |
1.0809 |
2.1547 |
3.4107 |
| C5 |
2.4034 |
2.7780 |
2.4198 |
1.3969 |
|
1.3955 |
3.6401 |
4.1263 |
3.4107 |
2.1547 |
1.0809 |
2.1698 |
| C6 |
1.3881 |
2.4111 |
2.7974 |
2.4198 |
1.3955 |
| 2.3744 |
3.6331 |
3.8774 |
3.4005 |
2.1460 |
1.0804 |
| F7 |
1.3484 |
2.3609 |
3.6331 |
4.1263 |
3.6401 |
2.3744 |
| 2.7031 |
4.4886 |
5.2071 |
4.5156 |
2.5976 |
| F8 |
2.3609 |
1.3484 |
2.3744 |
3.6401 |
4.1263 |
3.6331 |
2.7031 |
| 2.5976 |
4.5156 |
5.2071 |
4.4886 |
| H9 |
3.3796 |
2.1294 |
1.0804 |
2.1698 |
3.4107 |
3.8774 |
4.4886 |
2.5976 |
| 2.5002 |
4.3105 |
4.9572 |
| H10 |
3.8589 |
3.3816 |
2.1460 |
1.0809 |
2.1547 |
3.4005 |
5.2071 |
4.5156 |
2.5002 |
| 2.4872 |
4.3105 |
| H11 |
3.3816 |
3.8589 |
3.4005 |
2.1547 |
1.0809 |
2.1460 |
4.5156 |
5.2071 |
4.3105 |
2.4872 |
| 2.5002 |
| H12 |
2.1294 |
3.3796 |
3.8774 |
3.4107 |
2.1698 |
1.0804 |
2.5976 |
4.4886 |
4.9572 |
4.3105 |
2.5002 |
|
Maximum atom distance is 5.2071Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.476 |
|
C1 |
C2 |
F8 |
119.151 |
|
C1 |
C6 |
C5 |
119.405 |
|
C2 |
C1 |
C6 |
120.476 |
|
C2 |
C1 |
F7 |
119.151 |
|
C2 |
C3 |
C4 |
119.405 |
|
C3 |
C2 |
F8 |
120.373 |
|
C3 |
C4 |
C5 |
120.119 |
|
C4 |
C5 |
C6 |
120.119 |
|
C6 |
C1 |
F7 |
120.373 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.697 |
|
C2 |
C3 |
H9 |
118.697 |
|
C3 |
C4 |
H10 |
119.592 |
|
C4 |
C3 |
H9 |
121.898 |
|
C4 |
C5 |
H11 |
120.289 |
|
C5 |
C4 |
H10 |
120.289 |
|
C5 |
C6 |
H12 |
121.898 |
|
C6 |
C5 |
H11 |
119.592 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.