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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
HSEh1PBE/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 |
0.7235 |
|
0.7235 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1992 |
0.0166 |
|
0.0166 |
0.0000 |
1.1992 |
| C3 |
0.0000 |
-1.1992 |
0.0166 |
|
0.0166 |
0.0000 |
-1.1992 |
| C4 |
0.0000 |
1.2113 |
-1.3714 |
|
-1.3714 |
0.0000 |
1.2113 |
| C5 |
0.0000 |
-1.2113 |
-1.3714 |
|
-1.3714 |
0.0000 |
-1.2113 |
| C6 |
0.0000 |
0.0000 |
-2.0598 |
|
-2.0598 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0539 |
|
2.0539 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3398 |
0.7062 |
|
0.7062 |
0.0000 |
2.3398 |
| F9 |
0.0000 |
-2.3398 |
0.7062 |
|
0.7062 |
0.0000 |
-2.3398 |
| H10 |
0.0000 |
2.1655 |
-1.8877 |
|
-1.8877 |
0.0000 |
2.1655 |
| H11 |
0.0000 |
-2.1655 |
-1.8877 |
|
-1.8877 |
0.0000 |
-2.1655 |
| H12 |
0.0000 |
0.0000 |
-3.1455 |
|
-3.1455 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3921 |
1.3921 |
2.4199 |
2.4199 |
2.7833 |
1.3304 |
2.3399 |
2.3399 |
3.3924 |
3.3924 |
3.8690 |
| C2 |
1.3921 |
| 2.3985 |
1.3881 |
2.7816 |
2.3978 |
2.3640 |
1.3328 |
3.6056 |
2.1355 |
3.8663 |
3.3819 |
| C3 |
1.3921 |
2.3985 |
| 2.7816 |
1.3881 |
2.3978 |
2.3640 |
3.6056 |
1.3328 |
3.8663 |
2.1355 |
3.3819 |
| C4 |
2.4199 |
1.3881 |
2.7816 |
| 2.4225 |
1.3932 |
3.6332 |
2.3643 |
4.1142 |
1.0850 |
3.4160 |
2.1481 |
| C5 |
2.4199 |
2.7816 |
1.3881 |
2.4225 |
|
1.3932 |
3.6332 |
4.1142 |
2.3643 |
3.4160 |
1.0850 |
2.1481 |
| C6 |
2.7833 |
2.3978 |
2.3978 |
1.3932 |
1.3932 |
| 4.1137 |
3.6229 |
3.6229 |
2.1724 |
2.1724 |
1.0857 |
| F7 |
1.3304 |
2.3640 |
2.3640 |
3.6332 |
3.6332 |
4.1137 |
| 2.7002 |
2.7002 |
4.4973 |
4.4973 |
5.1994 |
| F8 |
2.3399 |
1.3328 |
3.6056 |
2.3643 |
4.1142 |
3.6229 |
2.7002 |
| 4.6796 |
2.5997 |
5.1987 |
4.5067 |
| F9 |
2.3399 |
3.6056 |
1.3328 |
4.1142 |
2.3643 |
3.6229 |
2.7002 |
4.6796 |
| 5.1987 |
2.5997 |
4.5067 |
| H10 |
3.3924 |
2.1355 |
3.8663 |
1.0850 |
3.4160 |
2.1724 |
4.4973 |
2.5997 |
5.1987 |
| 4.3311 |
2.5043 |
| H11 |
3.3924 |
3.8663 |
2.1355 |
3.4160 |
1.0850 |
2.1724 |
4.4973 |
5.1987 |
2.5997 |
4.3311 |
| 2.5043 |
| H12 |
3.8690 |
3.3819 |
3.3819 |
2.1481 |
2.1481 |
1.0857 |
5.1994 |
4.5067 |
4.5067 |
2.5043 |
2.5043 |
|
Maximum atom distance is 5.1994Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.015 |
|
C1 |
C2 |
F8 |
118.325 |
|
C1 |
C3 |
C5 |
121.015 |
|
C1 |
C3 |
F9 |
118.325 |
|
C2 |
C1 |
C3 |
118.963 |
|
C2 |
C1 |
F7 |
120.519 |
|
C2 |
C4 |
C6 |
119.113 |
|
C3 |
C1 |
F7 |
120.519 |
|
C3 |
C5 |
C6 |
119.113 |
|
C4 |
C2 |
F8 |
120.660 |
|
C4 |
C6 |
C5 |
120.781 |
|
C5 |
C3 |
F9 |
120.660 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.912 |
|
C3 |
C5 |
H11 |
118.912 |
|
C4 |
C6 |
H12 |
119.610 |
|
C5 |
C6 |
H12 |
119.610 |
|
C6 |
C4 |
H10 |
121.975 |
|
C6 |
C5 |
H11 |
121.975 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.