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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 (1,4-difluorobenzene)
1Ag D2H
1910171554
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N
BLYP/aug-cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3708 |
|
1.3708 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3708 |
|
-1.3708 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2214 |
0.7002 |
|
0.7002 |
1.2214 |
0.0000 |
| C4 |
0.0000 |
-1.2214 |
0.7002 |
|
0.7002 |
-1.2214 |
0.0000 |
| C5 |
0.0000 |
-1.2214 |
-0.7002 |
|
-0.7002 |
-1.2214 |
0.0000 |
| C6 |
0.0000 |
1.2214 |
-0.7002 |
|
-0.7002 |
1.2214 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7422 |
|
2.7422 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7422 |
|
-2.7422 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1500 |
1.2640 |
|
1.2640 |
2.1500 |
0.0000 |
| H10 |
0.0000 |
-2.1500 |
1.2640 |
|
1.2640 |
-2.1500 |
0.0000 |
| H11 |
0.0000 |
-2.1500 |
-1.2640 |
|
-1.2640 |
-2.1500 |
0.0000 |
| H12 |
0.0000 |
2.1500 |
-1.2640 |
|
-1.2640 |
2.1500 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7417 |
1.3934 |
1.3934 |
2.4044 |
2.4044 |
1.3714 |
4.1131 |
2.1526 |
2.1526 |
3.4007 |
3.4007 |
| C2 |
2.7417 |
| 2.4044 |
2.4044 |
1.3934 |
1.3934 |
4.1131 |
1.3714 |
3.4007 |
3.4007 |
2.1526 |
2.1526 |
| C3 |
1.3934 |
2.4044 |
| 2.4429 |
2.8158 |
1.4005 |
2.3794 |
3.6527 |
1.0863 |
3.4182 |
3.9019 |
2.1726 |
| C4 |
1.3934 |
2.4044 |
2.4429 |
|
1.4005 |
2.8158 |
2.3794 |
3.6527 |
3.4182 |
1.0863 |
2.1726 |
3.9019 |
| C5 |
2.4044 |
1.3934 |
2.8158 |
1.4005 |
| 2.4429 |
3.6527 |
2.3794 |
3.9019 |
2.1726 |
1.0863 |
3.4182 |
| C6 |
2.4044 |
1.3934 |
1.4005 |
2.8158 |
2.4429 |
| 3.6527 |
2.3794 |
2.1726 |
3.9019 |
3.4182 |
1.0863 |
| F7 |
1.3714 |
4.1131 |
2.3794 |
2.3794 |
3.6527 |
3.6527 |
| 5.4844 |
2.6091 |
2.6091 |
4.5467 |
4.5467 |
| F8 |
4.1131 |
1.3714 |
3.6527 |
3.6527 |
2.3794 |
2.3794 |
5.4844 |
| 4.5467 |
4.5467 |
2.6091 |
2.6091 |
| H9 |
2.1526 |
3.4007 |
1.0863 |
3.4182 |
3.9019 |
2.1726 |
2.6091 |
4.5467 |
| 4.3000 |
4.9880 |
2.5280 |
| H10 |
2.1526 |
3.4007 |
3.4182 |
1.0863 |
2.1726 |
3.9019 |
2.6091 |
4.5467 |
4.3000 |
| 2.5280 |
4.9880 |
| H11 |
3.4007 |
2.1526 |
3.9019 |
2.1726 |
1.0863 |
3.4182 |
4.5467 |
2.6091 |
4.9880 |
2.5280 |
| 4.3000 |
| H12 |
3.4007 |
2.1526 |
2.1726 |
3.9019 |
3.4182 |
1.0863 |
4.5467 |
2.6091 |
2.5280 |
4.9880 |
4.3000 |
|
Maximum atom distance is 5.4844Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
118.768 |
|
C1 |
C4 |
C5 |
118.768 |
|
C2 |
C5 |
C4 |
118.768 |
|
C2 |
C6 |
C3 |
118.768 |
|
C3 |
C1 |
C4 |
122.464 |
|
C3 |
C1 |
F7 |
118.768 |
|
C4 |
C1 |
F7 |
118.768 |
|
C5 |
C2 |
C6 |
122.464 |
|
C5 |
C2 |
F8 |
118.768 |
|
C6 |
C2 |
F8 |
118.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.969 |
|
C1 |
C4 |
H10 |
119.969 |
|
C2 |
C5 |
H11 |
119.969 |
|
C2 |
C6 |
H12 |
119.969 |
|
C3 |
C6 |
H12 |
121.263 |
|
C4 |
C5 |
H11 |
121.263 |
|
C5 |
C4 |
H10 |
121.263 |
|
C6 |
C3 |
H9 |
121.263 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.