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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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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
PBE1PBE/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.7244 |
|
0.7244 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.1996 |
0.0164 |
|
0.0164 |
0.0000 |
1.1996 |
C3 |
0.0000 |
-1.1996 |
0.0164 |
|
0.0164 |
0.0000 |
-1.1996 |
C4 |
0.0000 |
1.2125 |
-1.3717 |
|
-1.3717 |
0.0000 |
1.2125 |
C5 |
0.0000 |
-1.2125 |
-1.3717 |
|
-1.3717 |
0.0000 |
-1.2125 |
C6 |
0.0000 |
0.0000 |
-2.0597 |
|
-2.0597 |
0.0000 |
0.0000 |
F7 |
0.0000 |
0.0000 |
2.0557 |
|
2.0557 |
0.0000 |
0.0000 |
F8 |
0.0000 |
2.3430 |
0.7054 |
|
0.7054 |
0.0000 |
2.3430 |
F9 |
0.0000 |
-2.3430 |
0.7054 |
|
0.7054 |
0.0000 |
-2.3430 |
H10 |
0.0000 |
2.1664 |
-1.8888 |
|
-1.8888 |
0.0000 |
2.1664 |
H11 |
0.0000 |
-2.1664 |
-1.8888 |
|
-1.8888 |
0.0000 |
-2.1664 |
H12 |
0.0000 |
0.0000 |
-3.1451 |
|
-3.1451 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
C1 |
|
1.3929 |
1.3929 |
2.4216 |
2.4216 |
2.7841 |
1.3313 |
2.3431 |
2.3431 |
3.3944 |
3.3944 |
3.8695 |
C2 |
1.3929 |
| 2.3991 |
1.3881 |
2.7830 |
2.3977 |
2.3660 |
1.3350 |
3.6089 |
2.1364 |
3.8677 |
3.3814 |
C3 |
1.3929 |
2.3991 |
| 2.7830 |
1.3881 |
2.3977 |
2.3660 |
3.6089 |
1.3350 |
3.8677 |
2.1364 |
3.3814 |
C4 |
2.4216 |
1.3881 |
2.7830 |
| 2.4251 |
1.3941 |
3.6356 |
2.3648 |
4.1178 |
1.0850 |
3.4182 |
2.1483 |
C5 |
2.4216 |
2.7830 |
1.3881 |
2.4251 |
|
1.3941 |
3.6356 |
4.1178 |
2.3648 |
3.4182 |
1.0850 |
2.1483 |
C6 |
2.7841 |
2.3977 |
2.3977 |
1.3941 |
1.3941 |
| 4.1154 |
3.6242 |
3.6242 |
2.1731 |
2.1731 |
1.0854 |
F7 |
1.3313 |
2.3660 |
2.3660 |
3.6356 |
3.6356 |
4.1154 |
| 2.7043 |
2.7043 |
4.5003 |
4.5003 |
5.2008 |
F8 |
2.3431 |
1.3350 |
3.6089 |
2.3648 |
4.1178 |
3.6242 |
2.7043 |
| 4.6860 |
2.6002 |
5.2023 |
4.5073 |
F9 |
2.3431 |
3.6089 |
1.3350 |
4.1178 |
2.3648 |
3.6242 |
2.7043 |
4.6860 |
| 5.2023 |
2.6002 |
4.5073 |
H10 |
3.3944 |
2.1364 |
3.8677 |
1.0850 |
3.4182 |
2.1731 |
4.5003 |
2.6002 |
5.2023 |
| 4.3327 |
2.5043 |
H11 |
3.3944 |
3.8677 |
2.1364 |
3.4182 |
1.0850 |
2.1731 |
4.5003 |
5.2023 |
2.6002 |
4.3327 |
| 2.5043 |
H12 |
3.8695 |
3.3814 |
3.3814 |
2.1483 |
2.1483 |
1.0854 |
5.2008 |
4.5073 |
4.5073 |
2.5043 |
2.5043 |
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Maximum atom distance is 5.2023Å
between atoms F8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
121.087 |
|
C1 |
C2 |
F8 |
118.377 |
C1 |
C3 |
C5 |
121.087 |
|
C1 |
C3 |
F9 |
118.377 |
C2 |
C1 |
C3 |
118.898 |
|
C2 |
C1 |
F7 |
120.551 |
C2 |
C4 |
C6 |
119.035 |
|
C3 |
C1 |
F7 |
120.551 |
C3 |
C5 |
C6 |
119.035 |
|
C4 |
C2 |
F8 |
120.537 |
C4 |
C6 |
C5 |
120.859 |
|
C5 |
C3 |
F9 |
120.537 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C4 |
H10 |
119.000 |
|
C3 |
C5 |
H11 |
119.000 |
C4 |
C6 |
H12 |
119.571 |
|
C5 |
C6 |
H12 |
119.571 |
C6 |
C4 |
H10 |
121.965 |
|
C6 |
C5 |
H11 |
121.965 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.