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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7236 |
-0.5556 |
|
-0.5556 |
0.7236 |
-0.0000 |
| C2 |
0.0000 |
-0.7236 |
-0.5556 |
|
-0.5556 |
-0.7236 |
0.0000 |
| C3 |
0.0000 |
-1.4200 |
0.6862 |
|
0.6862 |
-1.4200 |
0.0000 |
| C4 |
0.0000 |
-0.7065 |
1.9028 |
|
1.9028 |
-0.7065 |
0.0000 |
| C5 |
0.0000 |
0.7065 |
1.9028 |
|
1.9028 |
0.7065 |
-0.0000 |
| C6 |
0.0000 |
1.4200 |
0.6862 |
|
0.6862 |
1.4200 |
-0.0000 |
| F7 |
0.0000 |
1.4073 |
-1.7475 |
|
-1.7475 |
1.4073 |
-0.0000 |
| F8 |
0.0000 |
-1.4073 |
-1.7475 |
|
-1.7475 |
-1.4073 |
0.0000 |
| H9 |
0.0000 |
-2.5170 |
0.6742 |
|
0.6742 |
-2.5170 |
0.0000 |
| H10 |
0.0000 |
-1.2548 |
2.8527 |
|
2.8527 |
-1.2548 |
0.0000 |
| H11 |
0.0000 |
1.2548 |
2.8527 |
|
2.8527 |
1.2548 |
-0.0000 |
| H12 |
0.0000 |
2.5170 |
0.6742 |
|
0.6742 |
2.5170 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4472 |
2.4773 |
2.8440 |
2.4584 |
1.4237 |
1.3741 |
2.4416 |
3.4661 |
3.9409 |
3.4494 |
2.1745 |
| C2 |
1.4472 |
|
1.4237 |
2.4584 |
2.8440 |
2.4773 |
2.4416 |
1.3741 |
2.1745 |
3.4494 |
3.9409 |
3.4661 |
| C3 |
2.4773 |
1.4237 |
|
1.4104 |
2.4499 |
2.8400 |
3.7304 |
2.4337 |
1.0971 |
2.1729 |
3.4422 |
3.9370 |
| C4 |
2.8440 |
2.4584 |
1.4104 |
|
1.4130 |
2.4499 |
4.2181 |
3.7169 |
2.1880 |
1.0969 |
2.1793 |
3.4497 |
| C5 |
2.4584 |
2.8440 |
2.4499 |
1.4130 |
|
1.4104 |
3.7169 |
4.2181 |
3.4497 |
2.1793 |
1.0969 |
2.1880 |
| C6 |
1.4237 |
2.4773 |
2.8400 |
2.4499 |
1.4104 |
| 2.4337 |
3.7304 |
3.9370 |
3.4422 |
2.1729 |
1.0971 |
| F7 |
1.3741 |
2.4416 |
3.7304 |
4.2181 |
3.7169 |
2.4337 |
| 2.8146 |
4.6114 |
5.3150 |
4.6027 |
2.6638 |
| F8 |
2.4416 |
1.3741 |
2.4337 |
3.7169 |
4.2181 |
3.7304 |
2.8146 |
| 2.6638 |
4.6027 |
5.3150 |
4.6114 |
| H9 |
3.4661 |
2.1745 |
1.0971 |
2.1880 |
3.4497 |
3.9370 |
4.6114 |
2.6638 |
| 2.5177 |
4.3558 |
5.0340 |
| H10 |
3.9409 |
3.4494 |
2.1729 |
1.0969 |
2.1793 |
3.4422 |
5.3150 |
4.6027 |
2.5177 |
| 2.5097 |
4.3558 |
| H11 |
3.4494 |
3.9409 |
3.4422 |
2.1793 |
1.0969 |
2.1729 |
4.6027 |
5.3150 |
4.3558 |
2.5097 |
| 2.5177 |
| H12 |
2.1745 |
3.4661 |
3.9370 |
3.4497 |
2.1880 |
1.0971 |
2.6638 |
4.6114 |
5.0340 |
4.3558 |
2.5177 |
|
Maximum atom distance is 5.3150Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.284 |
|
C1 |
C2 |
F8 |
119.840 |
|
C1 |
C6 |
C5 |
120.326 |
|
C2 |
C1 |
C6 |
119.284 |
|
C2 |
C1 |
F7 |
119.840 |
|
C2 |
C3 |
C4 |
120.326 |
|
C3 |
C2 |
F8 |
120.876 |
|
C3 |
C4 |
C5 |
120.390 |
|
C4 |
C5 |
C6 |
120.390 |
|
C6 |
C1 |
F7 |
120.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.660 |
|
C2 |
C3 |
H9 |
118.660 |
|
C3 |
C4 |
H10 |
119.616 |
|
C4 |
C3 |
H9 |
121.014 |
|
C4 |
C5 |
H11 |
119.994 |
|
C5 |
C4 |
H10 |
119.994 |
|
C5 |
C6 |
H12 |
121.014 |
|
C6 |
C5 |
H11 |
119.616 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.