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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/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6960 |
-0.5435 |
|
-0.5435 |
0.6960 |
0.0000 |
| C2 |
0.0000 |
-0.6960 |
-0.5435 |
|
-0.5435 |
-0.6960 |
-0.0000 |
| C3 |
0.0000 |
-1.4099 |
0.6563 |
|
0.6563 |
-1.4099 |
-0.0000 |
| C4 |
0.0000 |
-0.7043 |
1.8731 |
|
1.8731 |
-0.7043 |
-0.0000 |
| C5 |
0.0000 |
0.7043 |
1.8731 |
|
1.8731 |
0.7043 |
0.0000 |
| C6 |
0.0000 |
1.4099 |
0.6563 |
|
0.6563 |
1.4099 |
0.0000 |
| F7 |
0.0000 |
1.3470 |
-1.7044 |
|
-1.7044 |
1.3470 |
0.0000 |
| F8 |
0.0000 |
-1.3470 |
-1.7044 |
|
-1.7044 |
-1.3470 |
-0.0000 |
| H9 |
0.0000 |
-2.4858 |
0.6218 |
|
0.6218 |
-2.4858 |
-0.0000 |
| H10 |
0.0000 |
-1.2484 |
2.8024 |
|
2.8024 |
-1.2484 |
-0.0000 |
| H11 |
0.0000 |
1.2484 |
2.8024 |
|
2.8024 |
1.2484 |
0.0000 |
| H12 |
0.0000 |
2.4858 |
0.6218 |
|
0.6218 |
2.4858 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3921 |
2.4238 |
2.7930 |
2.4166 |
1.3961 |
1.3309 |
2.3498 |
3.3885 |
3.8699 |
3.3912 |
2.1356 |
| C2 |
1.3921 |
|
1.3961 |
2.4166 |
2.7930 |
2.4238 |
2.3498 |
1.3309 |
2.1356 |
3.3912 |
3.8699 |
3.3885 |
| C3 |
2.4238 |
1.3961 |
|
1.4066 |
2.4393 |
2.8198 |
3.6295 |
2.3615 |
1.0764 |
2.1522 |
3.4164 |
3.8958 |
| C4 |
2.7930 |
2.4166 |
1.4066 |
|
1.4086 |
2.4393 |
4.1238 |
3.6347 |
2.1770 |
1.0769 |
2.1625 |
3.4267 |
| C5 |
2.4166 |
2.7930 |
2.4393 |
1.4086 |
|
1.4066 |
3.6347 |
4.1238 |
3.4267 |
2.1625 |
1.0769 |
2.1770 |
| C6 |
1.3961 |
2.4238 |
2.8198 |
2.4393 |
1.4066 |
| 2.3615 |
3.6295 |
3.8958 |
3.4164 |
2.1522 |
1.0764 |
| F7 |
1.3309 |
2.3498 |
3.6295 |
4.1238 |
3.6347 |
2.3615 |
| 2.6941 |
4.4834 |
5.2007 |
4.5078 |
2.5899 |
| F8 |
2.3498 |
1.3309 |
2.3615 |
3.6347 |
4.1238 |
3.6295 |
2.6941 |
| 2.5899 |
4.5078 |
5.2007 |
4.4834 |
| H9 |
3.3885 |
2.1356 |
1.0764 |
2.1770 |
3.4267 |
3.8958 |
4.4834 |
2.5899 |
| 2.5072 |
4.3242 |
4.9715 |
| H10 |
3.8699 |
3.3912 |
2.1522 |
1.0769 |
2.1625 |
3.4164 |
5.2007 |
4.5078 |
2.5072 |
| 2.4967 |
4.3242 |
| H11 |
3.3912 |
3.8699 |
3.4164 |
2.1625 |
1.0769 |
2.1522 |
4.5078 |
5.2007 |
4.3242 |
2.4967 |
| 2.5072 |
| H12 |
2.1356 |
3.3885 |
3.8958 |
3.4267 |
2.1770 |
1.0764 |
2.5899 |
4.4834 |
4.9715 |
4.3242 |
2.5072 |
|
Maximum atom distance is 5.2007Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.751 |
|
C1 |
C2 |
F8 |
119.283 |
|
C1 |
C6 |
C5 |
119.139 |
|
C2 |
C1 |
C6 |
120.751 |
|
C2 |
C1 |
F7 |
119.283 |
|
C2 |
C3 |
C4 |
119.139 |
|
C3 |
C2 |
F8 |
119.965 |
|
C3 |
C4 |
C5 |
120.109 |
|
C4 |
C5 |
C6 |
120.109 |
|
C6 |
C1 |
F7 |
119.965 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.913 |
|
C2 |
C3 |
H9 |
118.913 |
|
C3 |
C4 |
H10 |
119.544 |
|
C4 |
C3 |
H9 |
121.948 |
|
C4 |
C5 |
H11 |
120.347 |
|
C5 |
C4 |
H10 |
120.347 |
|
C5 |
C6 |
H12 |
121.948 |
|
C6 |
C5 |
H11 |
119.544 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.