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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
HF/6-31G**
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.3599 |
|
1.3599 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-1.3599 |
|
-1.3599 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2057 |
0.6925 |
|
0.6925 |
1.2057 |
0.0000 |
C4 |
0.0000 |
-1.2057 |
0.6925 |
|
0.6925 |
-1.2057 |
0.0000 |
C5 |
0.0000 |
-1.2057 |
-0.6925 |
|
-0.6925 |
-1.2057 |
0.0000 |
C6 |
0.0000 |
1.2057 |
-0.6925 |
|
-0.6925 |
1.2057 |
0.0000 |
F7 |
0.0000 |
0.0000 |
2.6910 |
|
2.6910 |
0.0000 |
0.0000 |
F8 |
0.0000 |
0.0000 |
-2.6910 |
|
-2.6910 |
0.0000 |
0.0000 |
H9 |
0.0000 |
2.1227 |
1.2513 |
|
1.2513 |
2.1227 |
0.0000 |
H10 |
0.0000 |
-2.1227 |
1.2513 |
|
1.2513 |
-2.1227 |
0.0000 |
H11 |
0.0000 |
-2.1227 |
-1.2513 |
|
-1.2513 |
-2.1227 |
0.0000 |
H12 |
0.0000 |
2.1227 |
-1.2513 |
|
-1.2513 |
2.1227 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 2.7198 |
1.3781 |
1.3781 |
2.3804 |
2.3804 |
1.3311 |
4.0509 |
2.1255 |
2.1255 |
3.3651 |
3.3651 |
C2 |
2.7198 |
| 2.3804 |
2.3804 |
1.3781 |
1.3781 |
4.0509 |
1.3311 |
3.3651 |
3.3651 |
2.1255 |
2.1255 |
C3 |
1.3781 |
2.3804 |
| 2.4114 |
2.7808 |
1.3851 |
2.3340 |
3.5919 |
1.0738 |
3.3749 |
3.8544 |
2.1492 |
C4 |
1.3781 |
2.3804 |
2.4114 |
|
1.3851 |
2.7808 |
2.3340 |
3.5919 |
3.3749 |
1.0738 |
2.1492 |
3.8544 |
C5 |
2.3804 |
1.3781 |
2.7808 |
1.3851 |
| 2.4114 |
3.5919 |
2.3340 |
3.8544 |
2.1492 |
1.0738 |
3.3749 |
C6 |
2.3804 |
1.3781 |
1.3851 |
2.7808 |
2.4114 |
| 3.5919 |
2.3340 |
2.1492 |
3.8544 |
3.3749 |
1.0738 |
F7 |
1.3311 |
4.0509 |
2.3340 |
2.3340 |
3.5919 |
3.5919 |
| 5.3820 |
2.5649 |
2.5649 |
4.4774 |
4.4774 |
F8 |
4.0509 |
1.3311 |
3.5919 |
3.5919 |
2.3340 |
2.3340 |
5.3820 |
| 4.4774 |
4.4774 |
2.5649 |
2.5649 |
H9 |
2.1255 |
3.3651 |
1.0738 |
3.3749 |
3.8544 |
2.1492 |
2.5649 |
4.4774 |
| 4.2454 |
4.9280 |
2.5025 |
H10 |
2.1255 |
3.3651 |
3.3749 |
1.0738 |
2.1492 |
3.8544 |
2.5649 |
4.4774 |
4.2454 |
| 2.5025 |
4.9280 |
H11 |
3.3651 |
2.1255 |
3.8544 |
2.1492 |
1.0738 |
3.3749 |
4.4774 |
2.5649 |
4.9280 |
2.5025 |
| 4.2454 |
H12 |
3.3651 |
2.1255 |
2.1492 |
3.8544 |
3.3749 |
1.0738 |
4.4774 |
2.5649 |
2.5025 |
4.9280 |
4.2454 |
|
Maximum atom distance is 5.3820Å
between atoms F7 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C6 |
118.966 |
|
C1 |
C4 |
C5 |
118.966 |
C2 |
C5 |
C4 |
118.966 |
|
C2 |
C6 |
C3 |
118.966 |
C3 |
C1 |
C4 |
122.068 |
|
C3 |
C1 |
F7 |
118.966 |
C4 |
C1 |
F7 |
118.966 |
|
C5 |
C2 |
C6 |
122.068 |
C5 |
C2 |
F8 |
118.966 |
|
C6 |
C2 |
F8 |
118.966 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H9 |
119.680 |
|
C1 |
C4 |
H10 |
119.680 |
C2 |
C5 |
H11 |
119.680 |
|
C2 |
C6 |
H12 |
119.680 |
C3 |
C6 |
H12 |
121.354 |
|
C4 |
C5 |
H11 |
121.354 |
C5 |
C4 |
H10 |
121.354 |
|
C6 |
C3 |
H9 |
121.354 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.