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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
MP4=FULL/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.7297 |
|
0.7297 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2101 |
0.0168 |
|
0.0168 |
0.0000 |
1.2101 |
C3 |
0.0000 |
-1.2101 |
0.0168 |
|
0.0168 |
0.0000 |
-1.2101 |
C4 |
0.0000 |
1.2235 |
-1.3845 |
|
-1.3845 |
0.0000 |
1.2235 |
C5 |
0.0000 |
-1.2235 |
-1.3845 |
|
-1.3845 |
0.0000 |
-1.2235 |
C6 |
0.0000 |
0.0000 |
-2.0815 |
|
-2.0815 |
0.0000 |
0.0000 |
F7 |
0.0000 |
0.0000 |
2.0733 |
|
2.0733 |
0.0000 |
0.0000 |
F8 |
0.0000 |
2.3629 |
0.7138 |
|
0.7138 |
0.0000 |
2.3629 |
F9 |
0.0000 |
-2.3629 |
0.7138 |
|
0.7138 |
0.0000 |
-2.3629 |
H10 |
0.0000 |
2.1870 |
-1.9039 |
|
-1.9039 |
0.0000 |
2.1870 |
H11 |
0.0000 |
-2.1870 |
-1.9039 |
|
-1.9039 |
0.0000 |
-2.1870 |
H12 |
0.0000 |
0.0000 |
-3.1766 |
|
-3.1766 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
C1 |
|
1.4045 |
1.4045 |
2.4427 |
2.4427 |
2.8112 |
1.3436 |
2.3629 |
2.3629 |
3.4232 |
3.4232 |
3.9063 |
C2 |
1.4045 |
| 2.4202 |
1.4013 |
2.8082 |
2.4222 |
2.3861 |
1.3471 |
3.6403 |
2.1548 |
3.9024 |
3.4150 |
C3 |
1.4045 |
2.4202 |
| 2.8082 |
1.4013 |
2.4222 |
2.3861 |
3.6403 |
1.3471 |
3.9024 |
2.1548 |
3.4150 |
C4 |
2.4427 |
1.4013 |
2.8082 |
| 2.4471 |
1.4081 |
3.6679 |
2.3877 |
4.1551 |
1.0945 |
3.4498 |
2.1699 |
C5 |
2.4427 |
2.8082 |
1.4013 |
2.4471 |
|
1.4081 |
3.6679 |
4.1551 |
2.3877 |
3.4498 |
1.0945 |
2.1699 |
C6 |
2.8112 |
2.4222 |
2.4222 |
1.4081 |
1.4081 |
| 4.1548 |
3.6602 |
3.6602 |
2.1942 |
2.1942 |
1.0951 |
F7 |
1.3436 |
2.3861 |
2.3861 |
3.6679 |
3.6679 |
4.1548 |
| 2.7260 |
2.7260 |
4.5388 |
4.5388 |
5.2499 |
F8 |
2.3629 |
1.3471 |
3.6403 |
2.3877 |
4.1551 |
3.6602 |
2.7260 |
| 4.7257 |
2.6236 |
5.2491 |
4.5518 |
F9 |
2.3629 |
3.6403 |
1.3471 |
4.1551 |
2.3877 |
3.6602 |
2.7260 |
4.7257 |
| 5.2491 |
2.6236 |
4.5518 |
H10 |
3.4232 |
2.1548 |
3.9024 |
1.0945 |
3.4498 |
2.1942 |
4.5388 |
2.6236 |
5.2491 |
| 4.3740 |
2.5304 |
H11 |
3.4232 |
3.9024 |
2.1548 |
3.4498 |
1.0945 |
2.1942 |
4.5388 |
5.2491 |
2.6236 |
4.3740 |
| 2.5304 |
H12 |
3.9063 |
3.4150 |
3.4150 |
2.1699 |
2.1699 |
1.0951 |
5.2499 |
4.5518 |
4.5518 |
2.5304 |
2.5304 |
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Maximum atom distance is 5.2499Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
121.051 |
|
C1 |
C2 |
F8 |
118.335 |
C1 |
C3 |
C5 |
121.051 |
|
C1 |
C3 |
F9 |
118.335 |
C2 |
C1 |
C3 |
118.994 |
|
C2 |
C1 |
F7 |
120.503 |
C2 |
C4 |
C6 |
119.121 |
|
C3 |
C1 |
F7 |
120.503 |
C3 |
C5 |
C6 |
119.121 |
|
C4 |
C2 |
F8 |
120.613 |
C4 |
C6 |
C5 |
120.661 |
|
C5 |
C3 |
F9 |
120.613 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C4 |
H10 |
118.876 |
|
C3 |
C5 |
H11 |
118.876 |
C4 |
C6 |
H12 |
119.670 |
|
C5 |
C6 |
H12 |
119.670 |
C6 |
C4 |
H10 |
122.003 |
|
C6 |
C5 |
H11 |
122.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.