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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
MP3/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3624 |
|
1.3624 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3624 |
|
-1.3624 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2161 |
0.6963 |
|
0.6963 |
1.2161 |
0.0000 |
| C4 |
0.0000 |
-1.2161 |
0.6963 |
|
0.6963 |
-1.2161 |
0.0000 |
| C5 |
0.0000 |
-1.2161 |
-0.6963 |
|
-0.6963 |
-1.2161 |
0.0000 |
| C6 |
0.0000 |
1.2161 |
-0.6963 |
|
-0.6963 |
1.2161 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.7174 |
|
2.7174 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
0.0000 |
-2.7174 |
|
-2.7174 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1389 |
1.2542 |
|
1.2542 |
2.1389 |
0.0000 |
| H10 |
0.0000 |
-2.1389 |
1.2542 |
|
1.2542 |
-2.1389 |
0.0000 |
| H11 |
0.0000 |
-2.1389 |
-1.2542 |
|
-1.2542 |
-2.1389 |
0.0000 |
| H12 |
0.0000 |
2.1389 |
-1.2542 |
|
-1.2542 |
2.1389 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7247 |
1.3865 |
1.3865 |
2.3911 |
2.3911 |
1.3550 |
4.0797 |
2.1416 |
2.1416 |
3.3795 |
3.3795 |
| C2 |
2.7247 |
| 2.3911 |
2.3911 |
1.3865 |
1.3865 |
4.0797 |
1.3550 |
3.3795 |
3.3795 |
2.1416 |
2.1416 |
| C3 |
1.3865 |
2.3911 |
| 2.4322 |
2.8027 |
1.3927 |
2.3587 |
3.6238 |
1.0783 |
3.4010 |
3.8808 |
2.1578 |
| C4 |
1.3865 |
2.3911 |
2.4322 |
|
1.3927 |
2.8027 |
2.3587 |
3.6238 |
3.4010 |
1.0783 |
2.1578 |
3.8808 |
| C5 |
2.3911 |
1.3865 |
2.8027 |
1.3927 |
| 2.4322 |
3.6238 |
2.3587 |
3.8808 |
2.1578 |
1.0783 |
3.4010 |
| C6 |
2.3911 |
1.3865 |
1.3927 |
2.8027 |
2.4322 |
| 3.6238 |
2.3587 |
2.1578 |
3.8808 |
3.4010 |
1.0783 |
| F7 |
1.3550 |
4.0797 |
2.3587 |
2.3587 |
3.6238 |
3.6238 |
| 5.4347 |
2.5914 |
2.5914 |
4.5109 |
4.5109 |
| F8 |
4.0797 |
1.3550 |
3.6238 |
3.6238 |
2.3587 |
2.3587 |
5.4347 |
| 4.5109 |
4.5109 |
2.5914 |
2.5914 |
| H9 |
2.1416 |
3.3795 |
1.0783 |
3.4010 |
3.8808 |
2.1578 |
2.5914 |
4.5109 |
| 4.2777 |
4.9589 |
2.5084 |
| H10 |
2.1416 |
3.3795 |
3.4010 |
1.0783 |
2.1578 |
3.8808 |
2.5914 |
4.5109 |
4.2777 |
| 2.5084 |
4.9589 |
| H11 |
3.3795 |
2.1416 |
3.8808 |
2.1578 |
1.0783 |
3.4010 |
4.5109 |
2.5914 |
4.9589 |
2.5084 |
| 4.2777 |
| H12 |
3.3795 |
2.1416 |
2.1578 |
3.8808 |
3.4010 |
1.0783 |
4.5109 |
2.5914 |
2.5084 |
4.9589 |
4.2777 |
|
Maximum atom distance is 5.4347Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
118.709 |
|
C1 |
C4 |
C5 |
118.709 |
|
C2 |
C5 |
C4 |
118.709 |
|
C2 |
C6 |
C3 |
118.709 |
|
C3 |
C1 |
C4 |
122.583 |
|
C3 |
C1 |
F7 |
118.709 |
|
C4 |
C1 |
F7 |
118.709 |
|
C5 |
C2 |
C6 |
122.583 |
|
C5 |
C2 |
F8 |
118.709 |
|
C6 |
C2 |
F8 |
118.709 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.136 |
|
C1 |
C4 |
H10 |
120.136 |
|
C2 |
C5 |
H11 |
120.136 |
|
C2 |
C6 |
H12 |
120.136 |
|
C3 |
C6 |
H12 |
121.155 |
|
C4 |
C5 |
H11 |
121.155 |
|
C5 |
C4 |
H10 |
121.155 |
|
C6 |
C3 |
H9 |
121.155 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.