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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 (orthodifluorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N
MP2=FULL/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6991 |
-0.5424 |
|
-0.5424 |
0.6991 |
-0.0000 |
| C2 |
0.0000 |
-0.6991 |
-0.5424 |
|
-0.5424 |
-0.6991 |
0.0000 |
| C3 |
0.0000 |
-1.4032 |
0.6625 |
|
0.6625 |
-1.4032 |
0.0000 |
| C4 |
0.0000 |
-0.7021 |
1.8786 |
|
1.8786 |
-0.7021 |
0.0000 |
| C5 |
0.0000 |
0.7021 |
1.8786 |
|
1.8786 |
0.7021 |
-0.0000 |
| C6 |
0.0000 |
1.4032 |
0.6625 |
|
0.6625 |
1.4032 |
-0.0000 |
| F7 |
0.0000 |
1.3562 |
-1.7157 |
|
-1.7157 |
1.3562 |
-0.0000 |
| F8 |
0.0000 |
-1.3562 |
-1.7157 |
|
-1.7157 |
-1.3562 |
0.0000 |
| H9 |
0.0000 |
-2.4949 |
0.6277 |
|
0.6277 |
-2.4949 |
0.0000 |
| H10 |
0.0000 |
-1.2545 |
2.8212 |
|
2.8212 |
-1.2545 |
0.0000 |
| H11 |
0.0000 |
1.2545 |
2.8212 |
|
2.8212 |
1.2545 |
-0.0000 |
| H12 |
0.0000 |
2.4949 |
0.6277 |
|
0.6277 |
2.4949 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3983 |
2.4232 |
2.7973 |
2.4210 |
1.3955 |
1.3448 |
2.3667 |
3.4017 |
3.8898 |
3.4092 |
2.1433 |
| C2 |
1.3983 |
|
1.3955 |
2.4210 |
2.7973 |
2.4232 |
2.3667 |
1.3448 |
2.1433 |
3.4092 |
3.8898 |
3.4017 |
| C3 |
2.4232 |
1.3955 |
|
1.4037 |
2.4313 |
2.8065 |
3.6429 |
2.3787 |
1.0923 |
2.1638 |
3.4240 |
3.8983 |
| C4 |
2.7973 |
2.4210 |
1.4037 |
|
1.4043 |
2.4313 |
4.1420 |
3.6533 |
2.1860 |
1.0926 |
2.1719 |
3.4331 |
| C5 |
2.4210 |
2.7973 |
2.4313 |
1.4043 |
|
1.4037 |
3.6533 |
4.1420 |
3.4331 |
2.1719 |
1.0926 |
2.1860 |
| C6 |
1.3955 |
2.4232 |
2.8065 |
2.4313 |
1.4037 |
| 2.3787 |
3.6429 |
3.8983 |
3.4240 |
2.1638 |
1.0923 |
| F7 |
1.3448 |
2.3667 |
3.6429 |
4.1420 |
3.6533 |
2.3787 |
| 2.7124 |
4.5081 |
5.2345 |
4.5381 |
2.6054 |
| F8 |
2.3667 |
1.3448 |
2.3787 |
3.6533 |
4.1420 |
3.6429 |
2.7124 |
| 2.6054 |
4.5381 |
5.2345 |
4.5081 |
| H9 |
3.4017 |
2.1433 |
1.0923 |
2.1860 |
3.4331 |
3.8983 |
4.5081 |
2.6054 |
| 2.5199 |
4.3440 |
4.9899 |
| H10 |
3.8898 |
3.4092 |
2.1638 |
1.0926 |
2.1719 |
3.4240 |
5.2345 |
4.5381 |
2.5199 |
| 2.5091 |
4.3440 |
| H11 |
3.4092 |
3.8898 |
3.4240 |
2.1719 |
1.0926 |
2.1638 |
4.5381 |
5.2345 |
4.3440 |
2.5091 |
| 2.5199 |
| H12 |
2.1433 |
3.4017 |
3.8983 |
3.4331 |
2.1860 |
1.0923 |
2.6054 |
4.5081 |
4.9899 |
4.3440 |
2.5199 |
|
Maximum atom distance is 5.2345Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.299 |
|
C1 |
C2 |
F8 |
119.249 |
|
C1 |
C6 |
C5 |
119.736 |
|
C2 |
C1 |
C6 |
120.299 |
|
C2 |
C1 |
F7 |
119.249 |
|
C2 |
C3 |
C4 |
119.736 |
|
C3 |
C2 |
F8 |
120.452 |
|
C3 |
C4 |
C5 |
119.965 |
|
C4 |
C5 |
C6 |
119.965 |
|
C6 |
C1 |
F7 |
120.452 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.472 |
|
C2 |
C3 |
H9 |
118.472 |
|
C3 |
C4 |
H10 |
119.665 |
|
C4 |
C3 |
H9 |
121.792 |
|
C4 |
C5 |
H11 |
120.370 |
|
C5 |
C4 |
H10 |
120.370 |
|
C5 |
C6 |
H12 |
121.792 |
|
C6 |
C5 |
H11 |
119.665 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.