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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
M06-2X/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 |
0.7205 |
|
0.7205 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1962 |
0.0161 |
|
0.0161 |
0.0000 |
1.1962 |
| C3 |
0.0000 |
-1.1962 |
0.0161 |
|
0.0161 |
0.0000 |
-1.1962 |
| C4 |
0.0000 |
1.2089 |
-1.3686 |
|
-1.3686 |
0.0000 |
1.2089 |
| C5 |
0.0000 |
-1.2089 |
-1.3686 |
|
-1.3686 |
0.0000 |
-1.2089 |
| C6 |
0.0000 |
0.0000 |
-2.0564 |
|
-2.0564 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0489 |
|
2.0489 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3350 |
0.7060 |
|
0.7060 |
0.0000 |
2.3350 |
| F9 |
0.0000 |
-2.3350 |
0.7060 |
|
0.7060 |
0.0000 |
-2.3350 |
| H10 |
0.0000 |
2.1622 |
-1.8820 |
|
-1.8820 |
0.0000 |
2.1622 |
| H11 |
0.0000 |
-2.1622 |
-1.8820 |
|
-1.8820 |
0.0000 |
-2.1622 |
| H12 |
0.0000 |
0.0000 |
-3.1393 |
|
-3.1393 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3882 |
1.3882 |
2.4137 |
2.4137 |
2.7769 |
1.3284 |
2.3351 |
2.3351 |
3.3835 |
3.3835 |
3.8598 |
| C2 |
1.3882 |
| 2.3924 |
1.3848 |
2.7753 |
2.3929 |
2.3586 |
1.3315 |
3.5980 |
2.1298 |
3.8576 |
3.3745 |
| C3 |
1.3882 |
2.3924 |
| 2.7753 |
1.3848 |
2.3929 |
2.3586 |
3.5980 |
1.3315 |
3.8576 |
2.1298 |
3.3745 |
| C4 |
2.4137 |
1.3848 |
2.7753 |
| 2.4179 |
1.3909 |
3.6251 |
2.3606 |
4.1065 |
1.0827 |
3.4100 |
2.1440 |
| C5 |
2.4137 |
2.7753 |
1.3848 |
2.4179 |
|
1.3909 |
3.6251 |
4.1065 |
2.3606 |
3.4100 |
1.0827 |
2.1440 |
| C6 |
2.7769 |
2.3929 |
2.3929 |
1.3909 |
1.3909 |
| 4.1053 |
3.6171 |
3.6171 |
2.1692 |
2.1692 |
1.0829 |
| F7 |
1.3284 |
2.3586 |
2.3586 |
3.6251 |
3.6251 |
4.1053 |
| 2.6936 |
2.6936 |
4.4863 |
4.4863 |
5.1882 |
| F8 |
2.3351 |
1.3315 |
3.5980 |
2.3606 |
4.1065 |
3.6171 |
2.6936 |
| 4.6700 |
2.5938 |
5.1887 |
4.4987 |
| F9 |
2.3351 |
3.5980 |
1.3315 |
4.1065 |
2.3606 |
3.6171 |
2.6936 |
4.6700 |
| 5.1887 |
2.5938 |
4.4987 |
| H10 |
3.3835 |
2.1298 |
3.8576 |
1.0827 |
3.4100 |
2.1692 |
4.4863 |
2.5938 |
5.1887 |
| 4.3244 |
2.5012 |
| H11 |
3.3835 |
3.8576 |
2.1298 |
3.4100 |
1.0827 |
2.1692 |
4.4863 |
5.1887 |
2.5938 |
4.3244 |
| 2.5012 |
| H12 |
3.8598 |
3.3745 |
3.3745 |
2.1440 |
2.1440 |
1.0829 |
5.1882 |
4.4987 |
4.4987 |
2.5012 |
2.5012 |
|
Maximum atom distance is 5.1887Å
between atoms F8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.021 |
|
C1 |
C2 |
F8 |
118.299 |
|
C1 |
C3 |
C5 |
121.021 |
|
C1 |
C3 |
F9 |
118.299 |
|
C2 |
C1 |
C3 |
119.014 |
|
C2 |
C1 |
F7 |
120.493 |
|
C2 |
C4 |
C6 |
119.108 |
|
C3 |
C1 |
F7 |
120.493 |
|
C3 |
C5 |
C6 |
119.108 |
|
C4 |
C2 |
F8 |
120.680 |
|
C4 |
C6 |
C5 |
120.728 |
|
C5 |
C3 |
F9 |
120.680 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.831 |
|
C3 |
C5 |
H11 |
118.831 |
|
C4 |
C6 |
H12 |
119.636 |
|
C5 |
C6 |
H12 |
119.636 |
|
C6 |
C4 |
H10 |
122.060 |
|
C6 |
C5 |
H11 |
122.060 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.