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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
BLYP/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7047 |
-0.5414 |
|
-0.5414 |
0.7047 |
0.0000 |
| C2 |
0.0000 |
-0.7047 |
-0.5414 |
|
-0.5414 |
-0.7047 |
-0.0000 |
| C3 |
0.0000 |
-1.4005 |
0.6745 |
|
0.6745 |
-1.4005 |
-0.0000 |
| C4 |
0.0000 |
-0.7030 |
1.8931 |
|
1.8931 |
-0.7030 |
-0.0000 |
| C5 |
0.0000 |
0.7030 |
1.8931 |
|
1.8931 |
0.7030 |
0.0000 |
| C6 |
0.0000 |
1.4005 |
0.6745 |
|
0.6745 |
1.4005 |
0.0000 |
| F7 |
0.0000 |
1.3804 |
-1.7374 |
|
-1.7374 |
1.3804 |
0.0000 |
| F8 |
0.0000 |
-1.3804 |
-1.7374 |
|
-1.7374 |
-1.3804 |
-0.0000 |
| H9 |
0.0000 |
-2.4890 |
0.6449 |
|
0.6449 |
-2.4890 |
-0.0000 |
| H10 |
0.0000 |
-1.2536 |
2.8346 |
|
2.8346 |
-1.2536 |
-0.0000 |
| H11 |
0.0000 |
1.2536 |
2.8346 |
|
2.8346 |
1.2536 |
0.0000 |
| H12 |
0.0000 |
2.4890 |
0.6449 |
|
0.6449 |
2.4890 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4094 |
2.4311 |
2.8121 |
2.4344 |
1.4009 |
1.3737 |
2.4037 |
3.4069 |
3.9028 |
3.4203 |
2.1427 |
| C2 |
1.4094 |
|
1.4009 |
2.4344 |
2.8121 |
2.4311 |
2.4037 |
1.3737 |
2.1427 |
3.4203 |
3.9028 |
3.4069 |
| C3 |
2.4311 |
1.4009 |
|
1.4041 |
2.4310 |
2.8010 |
3.6811 |
2.4119 |
1.0889 |
2.1651 |
3.4221 |
3.8897 |
| C4 |
2.8121 |
2.4344 |
1.4041 |
|
1.4059 |
2.4310 |
4.1857 |
3.6931 |
2.1790 |
1.0907 |
2.1713 |
3.4274 |
| C5 |
2.4344 |
2.8121 |
2.4310 |
1.4059 |
|
1.4041 |
3.6931 |
4.1857 |
3.4274 |
2.1713 |
1.0907 |
2.1790 |
| C6 |
1.4009 |
2.4311 |
2.8010 |
2.4310 |
1.4041 |
| 2.4119 |
3.6811 |
3.8897 |
3.4221 |
2.1651 |
1.0889 |
| F7 |
1.3737 |
2.4037 |
3.6811 |
4.1857 |
3.6931 |
2.4119 |
| 2.7608 |
4.5440 |
5.2764 |
4.5737 |
2.6276 |
| F8 |
2.4037 |
1.3737 |
2.4119 |
3.6931 |
4.1857 |
3.6811 |
2.7608 |
| 2.6276 |
4.5737 |
5.2764 |
4.5440 |
| H9 |
3.4069 |
2.1427 |
1.0889 |
2.1790 |
3.4274 |
3.8897 |
4.5440 |
2.6276 |
| 2.5141 |
4.3361 |
4.9781 |
| H10 |
3.9028 |
3.4203 |
2.1651 |
1.0907 |
2.1713 |
3.4221 |
5.2764 |
4.5737 |
2.5141 |
| 2.5073 |
4.3361 |
| H11 |
3.4203 |
3.9028 |
3.4221 |
2.1713 |
1.0907 |
2.1651 |
4.5737 |
5.2764 |
4.3361 |
2.5073 |
| 2.5141 |
| H12 |
2.1427 |
3.4069 |
3.8897 |
3.4274 |
2.1790 |
1.0889 |
2.6276 |
4.5440 |
4.9781 |
4.3361 |
2.5141 |
|
Maximum atom distance is 5.2764Å
between atoms F7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.782 |
|
C1 |
C2 |
F8 |
119.466 |
|
C1 |
C6 |
C5 |
120.430 |
|
C2 |
C1 |
C6 |
119.782 |
|
C2 |
C1 |
F7 |
119.466 |
|
C2 |
C3 |
C4 |
120.430 |
|
C3 |
C2 |
F8 |
120.752 |
|
C3 |
C4 |
C5 |
119.787 |
|
C4 |
C5 |
C6 |
119.787 |
|
C6 |
C1 |
F7 |
120.752 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H12 |
118.228 |
|
C2 |
C3 |
H9 |
118.228 |
|
C3 |
C4 |
H10 |
119.890 |
|
C4 |
C3 |
H9 |
121.342 |
|
C4 |
C5 |
H11 |
120.323 |
|
C5 |
C4 |
H10 |
120.323 |
|
C5 |
C6 |
H12 |
121.342 |
|
C6 |
C5 |
H11 |
119.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.