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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
TPSSh/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7251 |
|
0.7251 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2017 |
0.0169 |
|
0.0169 |
0.0000 |
1.2017 |
| C3 |
0.0000 |
-1.2017 |
0.0169 |
|
0.0169 |
0.0000 |
-1.2017 |
| C4 |
0.0000 |
1.2132 |
-1.3733 |
|
-1.3733 |
0.0000 |
1.2132 |
| C5 |
0.0000 |
-1.2132 |
-1.3733 |
|
-1.3733 |
0.0000 |
-1.2132 |
| C6 |
0.0000 |
0.0000 |
-2.0622 |
|
-2.0622 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0553 |
|
2.0553 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3420 |
0.7071 |
|
0.7071 |
0.0000 |
2.3420 |
| F9 |
0.0000 |
-2.3420 |
0.7071 |
|
0.7071 |
0.0000 |
-2.3420 |
| H10 |
0.0000 |
2.1660 |
-1.8894 |
|
-1.8894 |
0.0000 |
2.1660 |
| H11 |
0.0000 |
-2.1660 |
-1.8894 |
|
-1.8894 |
0.0000 |
-2.1660 |
| H12 |
0.0000 |
0.0000 |
-3.1466 |
|
-3.1466 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3948 |
1.3948 |
2.4239 |
2.4239 |
2.7873 |
1.3302 |
2.3421 |
2.3421 |
3.3952 |
3.3952 |
3.8717 |
| C2 |
1.3948 |
| 2.4033 |
1.3903 |
2.7864 |
2.4014 |
2.3662 |
1.3330 |
3.6103 |
2.1364 |
3.8698 |
3.3841 |
| C3 |
1.3948 |
2.4033 |
| 2.7864 |
1.3903 |
2.4014 |
2.3662 |
3.6103 |
1.3330 |
3.8698 |
2.1364 |
3.3841 |
| C4 |
2.4239 |
1.3903 |
2.7864 |
| 2.4263 |
1.3951 |
3.6369 |
2.3670 |
4.1192 |
1.0836 |
3.4183 |
2.1485 |
| C5 |
2.4239 |
2.7864 |
1.3903 |
2.4263 |
|
1.3951 |
3.6369 |
4.1192 |
2.3670 |
3.4183 |
1.0836 |
2.1485 |
| C6 |
2.7873 |
2.4014 |
2.4014 |
1.3951 |
1.3951 |
| 4.1175 |
3.6269 |
3.6269 |
2.1729 |
2.1729 |
1.0844 |
| F7 |
1.3302 |
2.3662 |
2.3662 |
3.6369 |
3.6369 |
4.1175 |
| 2.7024 |
2.7024 |
4.5003 |
4.5003 |
5.2019 |
| F8 |
2.3421 |
1.3330 |
3.6103 |
2.3670 |
4.1192 |
3.6269 |
2.7024 |
| 4.6841 |
2.6025 |
5.2023 |
4.5096 |
| F9 |
2.3421 |
3.6103 |
1.3330 |
4.1192 |
2.3670 |
3.6269 |
2.7024 |
4.6841 |
| 5.2023 |
2.6025 |
4.5096 |
| H10 |
3.3952 |
2.1364 |
3.8698 |
1.0836 |
3.4183 |
2.1729 |
4.5003 |
2.6025 |
5.2023 |
| 4.3320 |
2.5044 |
| H11 |
3.3952 |
3.8698 |
2.1364 |
3.4183 |
1.0836 |
2.1729 |
4.5003 |
5.2023 |
2.6025 |
4.3320 |
| 2.5044 |
| H12 |
3.8717 |
3.3841 |
3.3841 |
2.1485 |
2.1485 |
1.0844 |
5.2019 |
4.5096 |
4.5096 |
2.5044 |
2.5044 |
|
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 |
120.986 |
|
C1 |
C2 |
F8 |
118.305 |
|
C1 |
C3 |
C5 |
120.986 |
|
C1 |
C3 |
F9 |
118.305 |
|
C2 |
C1 |
C3 |
118.975 |
|
C2 |
C1 |
F7 |
120.512 |
|
C2 |
C4 |
C6 |
119.116 |
|
C3 |
C1 |
F7 |
120.512 |
|
C3 |
C5 |
C6 |
119.116 |
|
C4 |
C2 |
F8 |
120.709 |
|
C4 |
C6 |
C5 |
120.821 |
|
C5 |
C3 |
F9 |
120.709 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.915 |
|
C3 |
C5 |
H11 |
118.915 |
|
C4 |
C6 |
H12 |
119.590 |
|
C5 |
C6 |
H12 |
119.590 |
|
C6 |
C4 |
H10 |
121.969 |
|
C6 |
C5 |
H11 |
121.969 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.