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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
MP2/6-31G(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 |
0.7234 |
|
0.7234 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1998 |
0.0172 |
|
0.0172 |
0.0000 |
1.1998 |
| C3 |
0.0000 |
-1.1998 |
0.0172 |
|
0.0172 |
0.0000 |
-1.1998 |
| C4 |
0.0000 |
1.2120 |
-1.3707 |
|
-1.3707 |
0.0000 |
1.2120 |
| C5 |
0.0000 |
-1.2120 |
-1.3707 |
|
-1.3707 |
0.0000 |
-1.2120 |
| C6 |
0.0000 |
0.0000 |
-2.0600 |
|
-2.0600 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0491 |
|
2.0491 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3361 |
0.7073 |
|
0.7073 |
0.0000 |
2.3361 |
| F9 |
0.0000 |
-2.3361 |
0.7073 |
|
0.7073 |
0.0000 |
-2.3361 |
| H10 |
0.0000 |
2.1648 |
-1.8843 |
|
-1.8843 |
0.0000 |
2.1648 |
| H11 |
0.0000 |
-2.1648 |
-1.8843 |
|
-1.8843 |
0.0000 |
-2.1648 |
| H12 |
0.0000 |
0.0000 |
-3.1430 |
|
-3.1430 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3922 |
1.3922 |
2.4195 |
2.4195 |
2.7833 |
1.3257 |
2.3361 |
2.3361 |
3.3892 |
3.3892 |
3.8664 |
| C2 |
1.3922 |
| 2.3996 |
1.3880 |
2.7826 |
2.3988 |
2.3597 |
1.3294 |
3.6025 |
2.1324 |
3.8647 |
3.3803 |
| C3 |
1.3922 |
2.3996 |
| 2.7826 |
1.3880 |
2.3988 |
2.3597 |
3.6025 |
1.3294 |
3.8647 |
2.1324 |
3.3803 |
| C4 |
2.4195 |
1.3880 |
2.7826 |
| 2.4240 |
1.3943 |
3.6282 |
2.3625 |
4.1118 |
1.0824 |
3.4157 |
2.1471 |
| C5 |
2.4195 |
2.7826 |
1.3880 |
2.4240 |
|
1.3943 |
3.6282 |
4.1118 |
2.3625 |
3.4157 |
1.0824 |
2.1471 |
| C6 |
2.7833 |
2.3988 |
2.3988 |
1.3943 |
1.3943 |
| 4.1090 |
3.6214 |
3.6214 |
2.1719 |
2.1719 |
1.0831 |
| F7 |
1.3257 |
2.3597 |
2.3597 |
3.6282 |
3.6282 |
4.1090 |
| 2.6940 |
2.6940 |
4.4898 |
4.4898 |
5.1921 |
| F8 |
2.3361 |
1.3294 |
3.6025 |
2.3625 |
4.1118 |
3.6214 |
2.6940 |
| 4.6721 |
2.5973 |
5.1937 |
4.5035 |
| F9 |
2.3361 |
3.6025 |
1.3294 |
4.1118 |
2.3625 |
3.6214 |
2.6940 |
4.6721 |
| 5.1937 |
2.5973 |
4.5035 |
| H10 |
3.3892 |
2.1324 |
3.8647 |
1.0824 |
3.4157 |
2.1719 |
4.4898 |
2.5973 |
5.1937 |
| 4.3296 |
2.5041 |
| H11 |
3.3892 |
3.8647 |
2.1324 |
3.4157 |
1.0824 |
2.1719 |
4.4898 |
5.1937 |
2.5973 |
4.3296 |
| 2.5041 |
| H12 |
3.8664 |
3.3803 |
3.3803 |
2.1471 |
2.1471 |
1.0831 |
5.1921 |
4.5035 |
4.5035 |
2.5041 |
2.5041 |
|
Maximum atom distance is 5.1937Å
between atoms F8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.984 |
|
C1 |
C2 |
F8 |
118.251 |
|
C1 |
C3 |
C5 |
120.984 |
|
C1 |
C3 |
F9 |
118.251 |
|
C2 |
C1 |
C3 |
119.042 |
|
C2 |
C1 |
F7 |
120.479 |
|
C2 |
C4 |
C6 |
119.121 |
|
C3 |
C1 |
F7 |
120.479 |
|
C3 |
C5 |
C6 |
119.121 |
|
C4 |
C2 |
F8 |
120.765 |
|
C4 |
C6 |
C5 |
120.747 |
|
C5 |
C3 |
F9 |
120.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.835 |
|
C3 |
C5 |
H11 |
118.835 |
|
C4 |
C6 |
H12 |
119.627 |
|
C5 |
C6 |
H12 |
119.627 |
|
C6 |
C4 |
H10 |
122.044 |
|
C6 |
C5 |
H11 |
122.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.