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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
B1B95/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7147 |
|
0.7147 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1991 |
0.0096 |
|
0.0096 |
0.0000 |
1.1991 |
| C3 |
0.0000 |
-1.1991 |
0.0096 |
|
0.0096 |
0.0000 |
-1.1991 |
| C4 |
0.0000 |
1.2104 |
-1.3777 |
|
-1.3777 |
0.0000 |
1.2104 |
| C5 |
0.0000 |
-1.2104 |
-1.3777 |
|
-1.3777 |
0.0000 |
-1.2104 |
| C6 |
0.0000 |
0.0000 |
-2.0680 |
|
-2.0680 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0742 |
|
2.0742 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3670 |
0.7113 |
|
0.7113 |
0.0000 |
2.3670 |
| F9 |
0.0000 |
-2.3670 |
0.7113 |
|
0.7113 |
0.0000 |
-2.3670 |
| H10 |
0.0000 |
2.1601 |
-1.8928 |
|
-1.8928 |
0.0000 |
2.1601 |
| H11 |
0.0000 |
-2.1601 |
-1.8928 |
|
-1.8928 |
0.0000 |
-2.1601 |
| H12 |
0.0000 |
0.0000 |
-3.1493 |
|
-3.1493 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3910 |
1.3910 |
2.4173 |
2.4173 |
2.7827 |
1.3595 |
2.3670 |
2.3670 |
3.3860 |
3.3860 |
3.8639 |
| C2 |
1.3910 |
| 2.3981 |
1.3874 |
2.7803 |
2.3988 |
2.3875 |
1.3625 |
3.6344 |
2.1314 |
3.8605 |
3.3788 |
| C3 |
1.3910 |
2.3981 |
| 2.7803 |
1.3874 |
2.3988 |
2.3875 |
3.6344 |
1.3625 |
3.8605 |
2.1314 |
3.3788 |
| C4 |
2.4173 |
1.3874 |
2.7803 |
| 2.4207 |
1.3934 |
3.6580 |
2.3879 |
4.1426 |
1.0804 |
3.4096 |
2.1455 |
| C5 |
2.4173 |
2.7803 |
1.3874 |
2.4207 |
|
1.3934 |
3.6580 |
4.1426 |
2.3879 |
3.4096 |
1.0804 |
2.1455 |
| C6 |
2.7827 |
2.3988 |
2.3988 |
1.3934 |
1.3934 |
| 4.1422 |
3.6506 |
3.6506 |
2.1672 |
2.1672 |
1.0813 |
| F7 |
1.3595 |
2.3875 |
2.3875 |
3.6580 |
3.6580 |
4.1422 |
| 2.7313 |
2.7313 |
4.5169 |
4.5169 |
5.2234 |
| F8 |
2.3670 |
1.3625 |
3.6344 |
2.3879 |
4.1426 |
3.6506 |
2.7313 |
| 4.7340 |
2.6123 |
5.2226 |
4.5284 |
| F9 |
2.3670 |
3.6344 |
1.3625 |
4.1426 |
2.3879 |
3.6506 |
2.7313 |
4.7340 |
| 5.2226 |
2.6123 |
4.5284 |
| H10 |
3.3860 |
2.1314 |
3.8605 |
1.0804 |
3.4096 |
2.1672 |
4.5169 |
2.6123 |
5.2226 |
| 4.3202 |
2.4990 |
| H11 |
3.3860 |
3.8605 |
2.1314 |
3.4096 |
1.0804 |
2.1672 |
4.5169 |
5.2226 |
2.6123 |
4.3202 |
| 2.4990 |
| H12 |
3.8639 |
3.3788 |
3.3788 |
2.1455 |
2.1455 |
1.0813 |
5.2234 |
4.5284 |
4.5284 |
2.4990 |
2.4990 |
|
Maximum atom distance is 5.2234Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.923 |
|
C1 |
C2 |
F8 |
118.546 |
|
C1 |
C3 |
C5 |
120.923 |
|
C1 |
C3 |
F9 |
118.546 |
|
C2 |
C1 |
C3 |
119.088 |
|
C2 |
C1 |
F7 |
120.456 |
|
C2 |
C4 |
C6 |
119.229 |
|
C3 |
C1 |
F7 |
120.456 |
|
C3 |
C5 |
C6 |
119.229 |
|
C4 |
C2 |
F8 |
120.531 |
|
C4 |
C6 |
C5 |
120.608 |
|
C5 |
C3 |
F9 |
120.531 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.937 |
|
C3 |
C5 |
H11 |
118.937 |
|
C4 |
C6 |
H12 |
119.696 |
|
C5 |
C6 |
H12 |
119.696 |
|
C6 |
C4 |
H10 |
121.834 |
|
C6 |
C5 |
H11 |
121.834 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.