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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 C6H3F3 (Benzene trifluoride 123)
1A1 C2V
1910171554
InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H INChIKey=AJKNNUJQFALRIK-UHFFFAOYSA-N
HF/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7097 |
|
0.7097 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1896 |
0.0105 |
|
0.0105 |
0.0000 |
1.1896 |
| C3 |
0.0000 |
-1.1896 |
0.0105 |
|
0.0105 |
0.0000 |
-1.1896 |
| C4 |
0.0000 |
1.2045 |
-1.3686 |
|
-1.3686 |
0.0000 |
1.2045 |
| C5 |
0.0000 |
-1.2045 |
-1.3686 |
|
-1.3686 |
0.0000 |
-1.2045 |
| C6 |
0.0000 |
0.0000 |
-2.0566 |
|
-2.0566 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0633 |
|
2.0633 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3545 |
0.7051 |
|
0.7051 |
0.0000 |
2.3545 |
| F9 |
0.0000 |
-2.3545 |
0.7051 |
|
0.7051 |
0.0000 |
-2.3545 |
| H10 |
0.0000 |
2.1456 |
-1.8777 |
|
-1.8777 |
0.0000 |
2.1456 |
| H11 |
0.0000 |
-2.1456 |
-1.8777 |
|
-1.8777 |
0.0000 |
-2.1456 |
| H12 |
0.0000 |
0.0000 |
-3.1274 |
|
-3.1274 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3798 |
1.3798 |
2.4020 |
2.4020 |
2.7662 |
1.3536 |
2.3545 |
2.3545 |
3.3612 |
3.3612 |
3.8371 |
| C2 |
1.3798 |
| 2.3791 |
1.3791 |
2.7628 |
2.3849 |
2.3726 |
1.3563 |
3.6114 |
2.1164 |
3.8325 |
3.3558 |
| C3 |
1.3798 |
2.3791 |
| 2.7628 |
1.3791 |
2.3849 |
2.3726 |
3.6114 |
1.3563 |
3.8325 |
2.1164 |
3.3558 |
| C4 |
2.4020 |
1.3791 |
2.7628 |
| 2.4089 |
1.3871 |
3.6371 |
2.3712 |
4.1190 |
1.0700 |
3.3885 |
2.1317 |
| C5 |
2.4020 |
2.7628 |
1.3791 |
2.4089 |
|
1.3871 |
3.6371 |
4.1190 |
2.3712 |
3.3885 |
1.0700 |
2.1317 |
| C6 |
2.7662 |
2.3849 |
2.3849 |
1.3871 |
1.3871 |
| 4.1199 |
3.6291 |
3.6291 |
2.1530 |
2.1530 |
1.0708 |
| F7 |
1.3536 |
2.3726 |
2.3726 |
3.6371 |
3.6371 |
4.1199 |
| 2.7181 |
2.7181 |
4.4871 |
4.4871 |
5.1907 |
| F8 |
2.3545 |
1.3563 |
3.6114 |
2.3712 |
4.1190 |
3.6291 |
2.7181 |
| 4.7089 |
2.5912 |
5.1885 |
4.4979 |
| F9 |
2.3545 |
3.6114 |
1.3563 |
4.1190 |
2.3712 |
3.6291 |
2.7181 |
4.7089 |
| 5.1885 |
2.5912 |
4.4979 |
| H10 |
3.3612 |
2.1164 |
3.8325 |
1.0700 |
3.3885 |
2.1530 |
4.4871 |
2.5912 |
5.1885 |
| 4.2911 |
2.4830 |
| H11 |
3.3612 |
3.8325 |
2.1164 |
3.3885 |
1.0700 |
2.1530 |
4.4871 |
5.1885 |
2.5912 |
4.2911 |
| 2.4830 |
| H12 |
3.8371 |
3.3558 |
3.3558 |
2.1317 |
2.1317 |
1.0708 |
5.1907 |
4.4979 |
4.4979 |
2.4830 |
2.4830 |
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Maximum atom distance is 5.1907Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.066 |
|
C1 |
C2 |
F8 |
118.746 |
|
C1 |
C3 |
C5 |
121.066 |
|
C1 |
C3 |
F9 |
118.746 |
|
C2 |
C1 |
C3 |
119.106 |
|
C2 |
C1 |
F7 |
120.447 |
|
C2 |
C4 |
C6 |
119.116 |
|
C3 |
C1 |
F7 |
120.447 |
|
C3 |
C5 |
C6 |
119.116 |
|
C4 |
C2 |
F8 |
120.188 |
|
C4 |
C6 |
C5 |
120.530 |
|
C5 |
C3 |
F9 |
120.188 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
119.031 |
|
C3 |
C5 |
H11 |
119.031 |
|
C4 |
C6 |
H12 |
119.735 |
|
C5 |
C6 |
H12 |
119.735 |
|
C6 |
C4 |
H10 |
121.854 |
|
C6 |
C5 |
H11 |
121.854 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.