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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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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
CCD/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 |
1.3883 |
|
1.3883 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-1.3883 |
|
-1.3883 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2160 |
0.7010 |
|
0.7010 |
1.2160 |
0.0000 |
C4 |
0.0000 |
-1.2160 |
0.7010 |
|
0.7010 |
-1.2160 |
0.0000 |
C5 |
0.0000 |
-1.2160 |
-0.7010 |
|
-0.7010 |
-1.2160 |
0.0000 |
C6 |
0.0000 |
1.2160 |
-0.7010 |
|
-0.7010 |
1.2160 |
0.0000 |
F7 |
0.0000 |
0.0000 |
2.7680 |
|
2.7680 |
0.0000 |
0.0000 |
F8 |
0.0000 |
0.0000 |
-2.7680 |
|
-2.7680 |
0.0000 |
0.0000 |
H9 |
0.0000 |
2.1472 |
1.2606 |
|
1.2606 |
2.1472 |
0.0000 |
H10 |
0.0000 |
-2.1472 |
1.2606 |
|
1.2606 |
-2.1472 |
0.0000 |
H11 |
0.0000 |
-2.1472 |
-1.2606 |
|
-1.2606 |
-2.1472 |
0.0000 |
H12 |
0.0000 |
2.1472 |
-1.2606 |
|
-1.2606 |
2.1472 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.7767 |
1.3968 |
1.3968 |
2.4174 |
2.4174 |
1.3797 |
4.1564 |
2.1510 |
2.1510 |
3.4099 |
3.4099 |
C2 |
2.7767 |
| 2.4174 |
2.4174 |
1.3968 |
1.3968 |
4.1564 |
1.3797 |
3.4099 |
3.4099 |
2.1510 |
2.1510 |
C3 |
1.3968 |
2.4174 |
| 2.4320 |
2.8072 |
1.4020 |
2.3982 |
3.6760 |
1.0864 |
3.4094 |
3.8935 |
2.1714 |
C4 |
1.3968 |
2.4174 |
2.4320 |
|
1.4020 |
2.8072 |
2.3982 |
3.6760 |
3.4094 |
1.0864 |
2.1714 |
3.8935 |
C5 |
2.4174 |
1.3968 |
2.8072 |
1.4020 |
| 2.4320 |
3.6760 |
2.3982 |
3.8935 |
2.1714 |
1.0864 |
3.4094 |
C6 |
2.4174 |
1.3968 |
1.4020 |
2.8072 |
2.4320 |
| 3.6760 |
2.3982 |
2.1714 |
3.8935 |
3.4094 |
1.0864 |
F7 |
1.3797 |
4.1564 |
2.3982 |
2.3982 |
3.6760 |
3.6760 |
| 5.5361 |
2.6235 |
2.6235 |
4.5651 |
4.5651 |
F8 |
4.1564 |
1.3797 |
3.6760 |
3.6760 |
2.3982 |
2.3982 |
5.5361 |
| 4.5651 |
4.5651 |
2.6235 |
2.6235 |
H9 |
2.1510 |
3.4099 |
1.0864 |
3.4094 |
3.8935 |
2.1714 |
2.6235 |
4.5651 |
| 4.2944 |
4.9798 |
2.5212 |
H10 |
2.1510 |
3.4099 |
3.4094 |
1.0864 |
2.1714 |
3.8935 |
2.6235 |
4.5651 |
4.2944 |
| 2.5212 |
4.9798 |
H11 |
3.4099 |
2.1510 |
3.8935 |
2.1714 |
1.0864 |
3.4094 |
4.5651 |
2.6235 |
4.9798 |
2.5212 |
| 4.2944 |
H12 |
3.4099 |
2.1510 |
2.1714 |
3.8935 |
3.4094 |
1.0864 |
4.5651 |
2.6235 |
2.5212 |
4.9798 |
4.2944 |
|
Maximum atom distance is 5.5361Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C6 |
119.477 |
|
C1 |
C4 |
C5 |
119.477 |
C2 |
C5 |
C4 |
119.477 |
|
C2 |
C6 |
C3 |
119.477 |
C3 |
C1 |
C4 |
121.046 |
|
C3 |
C1 |
F7 |
119.477 |
C4 |
C1 |
F7 |
119.477 |
|
C5 |
C2 |
C6 |
121.046 |
C5 |
C2 |
F8 |
119.477 |
|
C6 |
C2 |
F8 |
119.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H9 |
119.519 |
|
C1 |
C4 |
H10 |
119.519 |
C2 |
C5 |
H11 |
119.519 |
|
C2 |
C6 |
H12 |
119.519 |
C3 |
C6 |
H12 |
121.003 |
|
C4 |
C5 |
H11 |
121.003 |
C5 |
C4 |
H10 |
121.003 |
|
C6 |
C3 |
H9 |
121.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.