|
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 (1,4-difluorobenzene)
1Ag D2H
1910171554
InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=QUGUFLJIAFISSW-UHFFFAOYSA-N
PBEPBE/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3932 |
|
1.3932 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3932 |
|
-1.3932 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2156 |
0.6998 |
|
0.6998 |
1.2156 |
0.0000 |
| C4 |
0.0000 |
-1.2156 |
0.6998 |
|
0.6998 |
-1.2156 |
0.0000 |
| C5 |
0.0000 |
-1.2156 |
-0.6998 |
|
-0.6998 |
-1.2156 |
0.0000 |
| C6 |
0.0000 |
1.2156 |
-0.6998 |
|
-0.6998 |
1.2156 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7681 |
|
2.7681 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7681 |
|
-2.7681 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1507 |
1.2606 |
|
1.2606 |
2.1507 |
0.0000 |
| H10 |
0.0000 |
-2.1507 |
1.2606 |
|
1.2606 |
-2.1507 |
0.0000 |
| H11 |
0.0000 |
-2.1507 |
-1.2606 |
|
-1.2606 |
-2.1507 |
0.0000 |
| H12 |
0.0000 |
2.1507 |
-1.2606 |
|
-1.2606 |
2.1507 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7864 |
1.3995 |
1.3995 |
2.4204 |
2.4204 |
1.3749 |
4.1613 |
2.1547 |
2.1547 |
3.4159 |
3.4159 |
| C2 |
2.7864 |
| 2.4204 |
2.4204 |
1.3995 |
1.3995 |
4.1613 |
1.3749 |
3.4159 |
3.4159 |
2.1547 |
2.1547 |
| C3 |
1.3995 |
2.4204 |
| 2.4312 |
2.8053 |
1.3996 |
2.3991 |
3.6748 |
1.0903 |
3.4126 |
3.8955 |
2.1720 |
| C4 |
1.3995 |
2.4204 |
2.4312 |
|
1.3996 |
2.8053 |
2.3991 |
3.6748 |
3.4126 |
1.0903 |
2.1720 |
3.8955 |
| C5 |
2.4204 |
1.3995 |
2.8053 |
1.3996 |
| 2.4312 |
3.6748 |
2.3991 |
3.8955 |
2.1720 |
1.0903 |
3.4126 |
| C6 |
2.4204 |
1.3995 |
1.3996 |
2.8053 |
2.4312 |
| 3.6748 |
2.3991 |
2.1720 |
3.8955 |
3.4126 |
1.0903 |
| F7 |
1.3749 |
4.1613 |
2.3991 |
2.3991 |
3.6748 |
3.6748 |
| 5.5363 |
2.6264 |
2.6264 |
4.5669 |
4.5669 |
| F8 |
4.1613 |
1.3749 |
3.6748 |
3.6748 |
2.3991 |
2.3991 |
5.5363 |
| 4.5669 |
4.5669 |
2.6264 |
2.6264 |
| H9 |
2.1547 |
3.4159 |
1.0903 |
3.4126 |
3.8955 |
2.1720 |
2.6264 |
4.5669 |
| 4.3013 |
4.9858 |
2.5213 |
| H10 |
2.1547 |
3.4159 |
3.4126 |
1.0903 |
2.1720 |
3.8955 |
2.6264 |
4.5669 |
4.3013 |
| 2.5213 |
4.9858 |
| H11 |
3.4159 |
2.1547 |
3.8955 |
2.1720 |
1.0903 |
3.4126 |
4.5669 |
2.6264 |
4.9858 |
2.5213 |
| 4.3013 |
| H12 |
3.4159 |
2.1547 |
2.1720 |
3.8955 |
3.4126 |
1.0903 |
4.5669 |
2.6264 |
2.5213 |
4.9858 |
4.3013 |
|
Maximum atom distance is 5.5363Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.701 |
|
C1 |
C4 |
C5 |
119.701 |
|
C2 |
C5 |
C4 |
119.701 |
|
C2 |
C6 |
C3 |
119.701 |
|
C3 |
C1 |
C4 |
120.598 |
|
C3 |
C1 |
F7 |
119.701 |
|
C4 |
C1 |
F7 |
119.701 |
|
C5 |
C2 |
C6 |
120.598 |
|
C5 |
C2 |
F8 |
119.701 |
|
C6 |
C2 |
F8 |
119.701 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.345 |
|
C1 |
C4 |
H10 |
119.345 |
|
C2 |
C5 |
H11 |
119.345 |
|
C2 |
C6 |
H12 |
119.345 |
|
C3 |
C6 |
H12 |
120.955 |
|
C4 |
C5 |
H11 |
120.955 |
|
C5 |
C4 |
H10 |
120.955 |
|
C6 |
C3 |
H9 |
120.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.