|
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 (orthodifluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N
HF/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6834 |
-0.5306 |
|
-0.5306 |
0.6834 |
0.0000 |
| C2 |
0.0000 |
-0.6834 |
-0.5306 |
|
-0.5306 |
-0.6834 |
-0.0000 |
| C3 |
0.0000 |
-1.3823 |
0.6484 |
|
0.6484 |
-1.3823 |
-0.0000 |
| C4 |
0.0000 |
-0.6913 |
1.8440 |
|
1.8440 |
-0.6913 |
-0.0000 |
| C5 |
0.0000 |
0.6913 |
1.8440 |
|
1.8440 |
0.6913 |
0.0000 |
| C6 |
0.0000 |
1.3823 |
0.6484 |
|
0.6484 |
1.3823 |
0.0000 |
| F7 |
0.0000 |
1.3307 |
-1.6839 |
|
-1.6839 |
1.3307 |
0.0000 |
| F8 |
0.0000 |
-1.3307 |
-1.6839 |
|
-1.6839 |
-1.3307 |
-0.0000 |
| H9 |
0.0000 |
-2.4538 |
0.6141 |
|
0.6141 |
-2.4538 |
-0.0000 |
| H10 |
0.0000 |
-1.2331 |
2.7695 |
|
2.7695 |
-1.2331 |
-0.0000 |
| H11 |
0.0000 |
1.2331 |
2.7695 |
|
2.7695 |
1.2331 |
0.0000 |
| H12 |
0.0000 |
2.4538 |
0.6141 |
|
0.6141 |
2.4538 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3668 |
2.3785 |
2.7438 |
2.3746 |
1.3706 |
1.3225 |
2.3209 |
3.3395 |
3.8162 |
3.3456 |
2.1083 |
| C2 |
1.3668 |
|
1.3706 |
2.3746 |
2.7438 |
2.3785 |
2.3209 |
1.3225 |
2.1083 |
3.3456 |
3.8162 |
3.3395 |
| C3 |
2.3785 |
1.3706 |
|
1.3809 |
2.3936 |
2.7647 |
3.5777 |
2.3329 |
1.0720 |
2.1263 |
3.3674 |
3.8363 |
| C4 |
2.7438 |
2.3746 |
1.3809 |
|
1.3825 |
2.3936 |
4.0662 |
3.5853 |
2.1492 |
1.0724 |
2.1354 |
3.3770 |
| C5 |
2.3746 |
2.7438 |
2.3936 |
1.3825 |
|
1.3809 |
3.5853 |
4.0662 |
3.3770 |
2.1354 |
1.0724 |
2.1492 |
| C6 |
1.3706 |
2.3785 |
2.7647 |
2.3936 |
1.3809 |
| 2.3329 |
3.5777 |
3.8363 |
3.3674 |
2.1263 |
1.0720 |
| F7 |
1.3225 |
2.3209 |
3.5777 |
4.0662 |
3.5853 |
2.3329 |
| 2.6614 |
4.4276 |
5.1386 |
4.4544 |
2.5578 |
| F8 |
2.3209 |
1.3225 |
2.3329 |
3.5853 |
4.0662 |
3.5777 |
2.6614 |
| 2.5578 |
4.4544 |
5.1386 |
4.4276 |
| H9 |
3.3395 |
2.1083 |
1.0720 |
2.1492 |
3.3770 |
3.8363 |
4.4276 |
2.5578 |
| 2.4770 |
4.2707 |
4.9077 |
| H10 |
3.8162 |
3.3456 |
2.1263 |
1.0724 |
2.1354 |
3.3674 |
5.1386 |
4.4544 |
2.4770 |
| 2.4662 |
4.2707 |
| H11 |
3.3456 |
3.8162 |
3.3674 |
2.1354 |
1.0724 |
2.1263 |
4.4544 |
5.1386 |
4.2707 |
2.4662 |
| 2.4770 |
| H12 |
2.1083 |
3.3395 |
3.8363 |
3.3770 |
2.1492 |
1.0720 |
2.5578 |
4.4276 |
4.9077 |
4.2707 |
2.4770 |
|
Maximum atom distance is 5.1386Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.660 |
|
C1 |
C2 |
F8 |
119.305 |
|
C1 |
C6 |
C5 |
119.310 |
|
C2 |
C1 |
C6 |
120.660 |
|
C2 |
C1 |
F7 |
119.305 |
|
C2 |
C3 |
C4 |
119.310 |
|
C3 |
C2 |
F8 |
120.035 |
|
C3 |
C4 |
C5 |
120.029 |
|
C4 |
C5 |
C6 |
120.029 |
|
C6 |
C1 |
F7 |
120.035 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.826 |
|
C2 |
C3 |
H9 |
118.826 |
|
C3 |
C4 |
H10 |
119.623 |
|
C4 |
C3 |
H9 |
121.864 |
|
C4 |
C5 |
H11 |
120.348 |
|
C5 |
C4 |
H10 |
120.348 |
|
C5 |
C6 |
H12 |
121.864 |
|
C6 |
C5 |
H11 |
119.623 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.