|
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
MP2/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7011 |
-0.5380 |
|
-0.5380 |
0.7011 |
0.0000 |
| C2 |
0.0000 |
-0.7011 |
-0.5380 |
|
-0.5380 |
-0.7011 |
-0.0000 |
| C3 |
0.0000 |
-1.3982 |
0.6726 |
|
0.6726 |
-1.3982 |
-0.0000 |
| C4 |
0.0000 |
-0.7022 |
1.8912 |
|
1.8912 |
-0.7022 |
-0.0000 |
| C5 |
0.0000 |
0.7022 |
1.8912 |
|
1.8912 |
0.7022 |
0.0000 |
| C6 |
0.0000 |
1.3982 |
0.6726 |
|
0.6726 |
1.3982 |
0.0000 |
| F7 |
0.0000 |
1.3761 |
-1.7359 |
|
-1.7359 |
1.3761 |
0.0000 |
| F8 |
0.0000 |
-1.3761 |
-1.7359 |
|
-1.7359 |
-1.3761 |
-0.0000 |
| H9 |
0.0000 |
-2.4816 |
0.6412 |
|
0.6412 |
-2.4816 |
-0.0000 |
| H10 |
0.0000 |
-1.2507 |
2.8280 |
|
2.8280 |
-1.2507 |
-0.0000 |
| H11 |
0.0000 |
1.2507 |
2.8280 |
|
2.8280 |
1.2507 |
0.0000 |
| H12 |
0.0000 |
2.4816 |
0.6412 |
|
0.6412 |
2.4816 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4022 |
2.4233 |
2.8054 |
2.4292 |
1.3970 |
1.3750 |
2.3979 |
3.3941 |
3.8910 |
3.4106 |
2.1356 |
| C2 |
1.4022 |
|
1.3970 |
2.4292 |
2.8054 |
2.4233 |
2.3979 |
1.3750 |
2.1356 |
3.4106 |
3.8910 |
3.3941 |
| C3 |
2.4233 |
1.3970 |
|
1.4034 |
2.4283 |
2.7964 |
3.6739 |
2.4086 |
1.0839 |
2.1605 |
3.4151 |
3.8799 |
| C4 |
2.8054 |
2.4292 |
1.4034 |
|
1.4044 |
2.4283 |
4.1803 |
3.6892 |
2.1746 |
1.0856 |
2.1660 |
3.4204 |
| C5 |
2.4292 |
2.8054 |
2.4283 |
1.4044 |
|
1.4034 |
3.6892 |
4.1803 |
3.4204 |
2.1660 |
1.0856 |
2.1746 |
| C6 |
1.3970 |
2.4233 |
2.7964 |
2.4283 |
1.4034 |
| 2.4086 |
3.6739 |
3.8799 |
3.4151 |
2.1605 |
1.0839 |
| F7 |
1.3750 |
2.3979 |
3.6739 |
4.1803 |
3.6892 |
2.4086 |
| 2.7522 |
4.5313 |
5.2659 |
4.5657 |
2.6216 |
| F8 |
2.3979 |
1.3750 |
2.4086 |
3.6892 |
4.1803 |
3.6739 |
2.7522 |
| 2.6216 |
4.5657 |
5.2659 |
4.5313 |
| H9 |
3.3941 |
2.1356 |
1.0839 |
2.1746 |
3.4204 |
3.8799 |
4.5313 |
2.6216 |
| 2.5094 |
4.3258 |
4.9632 |
| H10 |
3.8910 |
3.4106 |
2.1605 |
1.0856 |
2.1660 |
3.4151 |
5.2659 |
4.5657 |
2.5094 |
| 2.5015 |
4.3258 |
| H11 |
3.4106 |
3.8910 |
3.4151 |
2.1660 |
1.0856 |
2.1605 |
4.5657 |
5.2659 |
4.3258 |
2.5015 |
| 2.5094 |
| H12 |
2.1356 |
3.3941 |
3.8799 |
3.4204 |
2.1746 |
1.0839 |
2.6216 |
4.5313 |
4.9632 |
4.3258 |
2.5094 |
|
Maximum atom distance is 5.2659Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.935 |
|
C1 |
C2 |
F8 |
119.402 |
|
C1 |
C6 |
C5 |
120.333 |
|
C2 |
C1 |
C6 |
119.935 |
|
C2 |
C1 |
F7 |
119.402 |
|
C2 |
C3 |
C4 |
120.333 |
|
C3 |
C2 |
F8 |
120.664 |
|
C3 |
C4 |
C5 |
119.732 |
|
C4 |
C5 |
C6 |
119.732 |
|
C6 |
C1 |
F7 |
120.664 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.276 |
|
C2 |
C3 |
H9 |
118.276 |
|
C3 |
C4 |
H10 |
119.917 |
|
C4 |
C3 |
H9 |
121.391 |
|
C4 |
C5 |
H11 |
120.350 |
|
C5 |
C4 |
H10 |
120.350 |
|
C5 |
C6 |
H12 |
121.391 |
|
C6 |
C5 |
H11 |
119.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.