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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
BLYP/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7292 |
|
0.7292 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2110 |
0.0158 |
|
0.0158 |
0.0000 |
1.2110 |
| C3 |
0.0000 |
-1.2110 |
0.0158 |
|
0.0158 |
0.0000 |
-1.2110 |
| C4 |
0.0000 |
1.2196 |
-1.3833 |
|
-1.3833 |
0.0000 |
1.2196 |
| C5 |
0.0000 |
-1.2196 |
-1.3833 |
|
-1.3833 |
0.0000 |
-1.2196 |
| C6 |
0.0000 |
0.0000 |
-2.0778 |
|
-2.0778 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0760 |
|
2.0760 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3684 |
0.7107 |
|
0.7107 |
0.0000 |
2.3684 |
| F9 |
0.0000 |
-2.3684 |
0.7107 |
|
0.7107 |
0.0000 |
-2.3684 |
| H10 |
0.0000 |
2.1773 |
-1.9034 |
|
-1.9034 |
0.0000 |
2.1773 |
| H11 |
0.0000 |
-2.1773 |
-1.9034 |
|
-1.9034 |
0.0000 |
-2.1773 |
| H12 |
0.0000 |
0.0000 |
-3.1681 |
|
-3.1681 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4055 |
1.4055 |
2.4393 |
2.4393 |
2.8070 |
1.3467 |
2.3685 |
2.3685 |
3.4163 |
3.4163 |
3.8973 |
| C2 |
1.4055 |
| 2.4219 |
1.3992 |
2.8045 |
2.4186 |
2.3897 |
1.3500 |
3.6462 |
2.1488 |
3.8940 |
3.4064 |
| C3 |
1.4055 |
2.4219 |
| 2.8045 |
1.3992 |
2.4186 |
2.3897 |
3.6462 |
1.3500 |
3.8940 |
2.1488 |
3.4064 |
| C4 |
2.4393 |
1.3992 |
2.8045 |
| 2.4392 |
1.4035 |
3.6680 |
2.3884 |
4.1544 |
1.0897 |
3.4365 |
2.1617 |
| C5 |
2.4393 |
2.8045 |
1.3992 |
2.4392 |
|
1.4035 |
3.6680 |
4.1544 |
2.3884 |
3.4365 |
1.0897 |
2.1617 |
| C6 |
2.8070 |
2.4186 |
2.4186 |
1.4035 |
1.4035 |
| 4.1537 |
3.6585 |
3.6585 |
2.1842 |
2.1842 |
1.0903 |
| F7 |
1.3467 |
2.3897 |
2.3897 |
3.6680 |
3.6680 |
4.1537 |
| 2.7337 |
2.7337 |
4.5360 |
4.5360 |
5.2440 |
| F8 |
2.3685 |
1.3500 |
3.6462 |
2.3884 |
4.1544 |
3.6585 |
2.7337 |
| 4.7368 |
2.6211 |
5.2437 |
4.5447 |
| F9 |
2.3685 |
3.6462 |
1.3500 |
4.1544 |
2.3884 |
3.6585 |
2.7337 |
4.7368 |
| 5.2437 |
2.6211 |
4.5447 |
| H10 |
3.4163 |
2.1488 |
3.8940 |
1.0897 |
3.4365 |
2.1842 |
4.5360 |
2.6211 |
5.2437 |
| 4.3545 |
2.5179 |
| H11 |
3.4163 |
3.8940 |
2.1488 |
3.4365 |
1.0897 |
2.1842 |
4.5360 |
5.2437 |
2.6211 |
4.3545 |
| 2.5179 |
| H12 |
3.8973 |
3.4064 |
3.4064 |
2.1617 |
2.1617 |
1.0903 |
5.2440 |
4.5447 |
4.5447 |
2.5179 |
2.5179 |
|
Maximum atom distance is 5.2440Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.857 |
|
C1 |
C2 |
F8 |
118.519 |
|
C1 |
C3 |
C5 |
120.857 |
|
C1 |
C3 |
F9 |
118.519 |
|
C2 |
C1 |
C3 |
118.994 |
|
C2 |
C1 |
F7 |
120.503 |
|
C2 |
C4 |
C6 |
119.302 |
|
C3 |
C1 |
F7 |
120.503 |
|
C3 |
C5 |
C6 |
119.302 |
|
C4 |
C2 |
F8 |
120.624 |
|
C4 |
C6 |
C5 |
120.687 |
|
C5 |
C3 |
F9 |
120.624 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.859 |
|
C3 |
C5 |
H11 |
118.859 |
|
C4 |
C6 |
H12 |
119.657 |
|
C5 |
C6 |
H12 |
119.657 |
|
C6 |
C4 |
H10 |
121.839 |
|
C6 |
C5 |
H11 |
121.839 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.