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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/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7143 |
|
0.7143 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2012 |
0.0124 |
|
0.0124 |
0.0000 |
1.2012 |
| C3 |
0.0000 |
-1.2012 |
0.0124 |
|
0.0124 |
0.0000 |
-1.2012 |
| C4 |
0.0000 |
1.2054 |
-1.3738 |
|
-1.3738 |
0.0000 |
1.2054 |
| C5 |
0.0000 |
-1.2054 |
-1.3738 |
|
-1.3738 |
0.0000 |
-1.2054 |
| C6 |
0.0000 |
0.0000 |
-2.0677 |
|
-2.0677 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0676 |
|
2.0676 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3629 |
0.7100 |
|
0.7100 |
0.0000 |
2.3629 |
| F9 |
0.0000 |
-2.3629 |
0.7100 |
|
0.7100 |
0.0000 |
-2.3629 |
| H10 |
0.0000 |
2.1555 |
-1.8899 |
|
-1.8899 |
0.0000 |
2.1555 |
| H11 |
0.0000 |
-2.1555 |
-1.8899 |
|
-1.8899 |
0.0000 |
-2.1555 |
| H12 |
0.0000 |
0.0000 |
-3.1509 |
|
-3.1509 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3912 |
1.3912 |
2.4111 |
2.4111 |
2.7820 |
1.3533 |
2.3629 |
2.3629 |
3.3804 |
3.3804 |
3.8652 |
| C2 |
1.3912 |
| 2.4023 |
1.3863 |
2.7773 |
2.4021 |
2.3804 |
1.3551 |
3.6317 |
2.1282 |
3.8582 |
3.3837 |
| C3 |
1.3912 |
2.4023 |
| 2.7773 |
1.3863 |
2.4021 |
2.3804 |
3.6317 |
1.3551 |
3.8582 |
2.1282 |
3.3837 |
| C4 |
2.4111 |
1.3863 |
2.7773 |
| 2.4109 |
1.3909 |
3.6464 |
2.3838 |
4.1323 |
1.0811 |
3.4003 |
2.1474 |
| C5 |
2.4111 |
2.7773 |
1.3863 |
2.4109 |
|
1.3909 |
3.6464 |
4.1323 |
2.3838 |
3.4003 |
1.0811 |
2.1474 |
| C6 |
2.7820 |
2.4021 |
2.4021 |
1.3909 |
1.3909 |
| 4.1353 |
3.6468 |
3.6468 |
2.1628 |
2.1628 |
1.0832 |
| F7 |
1.3533 |
2.3804 |
2.3804 |
3.6464 |
3.6464 |
4.1353 |
| 2.7252 |
2.7252 |
4.5064 |
4.5064 |
5.2185 |
| F8 |
2.3629 |
1.3551 |
3.6317 |
2.3838 |
4.1323 |
3.6468 |
2.7252 |
| 4.7259 |
2.6081 |
5.2130 |
4.5266 |
| F9 |
2.3629 |
3.6317 |
1.3551 |
4.1323 |
2.3838 |
3.6468 |
2.7252 |
4.7259 |
| 5.2130 |
2.6081 |
4.5266 |
| H10 |
3.3804 |
2.1282 |
3.8582 |
1.0811 |
3.4003 |
2.1628 |
4.5064 |
2.6081 |
5.2130 |
| 4.3109 |
2.4973 |
| H11 |
3.3804 |
3.8582 |
2.1282 |
3.4003 |
1.0811 |
2.1628 |
4.5064 |
5.2130 |
2.6081 |
4.3109 |
| 2.4973 |
| H12 |
3.8652 |
3.3837 |
3.3837 |
2.1474 |
2.1474 |
1.0832 |
5.2185 |
4.5266 |
4.5266 |
2.4973 |
2.4973 |
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Maximum atom distance is 5.2185Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.474 |
|
C1 |
C2 |
F8 |
118.720 |
|
C1 |
C3 |
C5 |
120.474 |
|
C1 |
C3 |
F9 |
118.720 |
|
C2 |
C1 |
C3 |
119.405 |
|
C2 |
C1 |
F7 |
120.297 |
|
C2 |
C4 |
C6 |
119.749 |
|
C3 |
C1 |
F7 |
120.297 |
|
C3 |
C5 |
C6 |
119.749 |
|
C4 |
C2 |
F8 |
120.806 |
|
C4 |
C6 |
C5 |
120.147 |
|
C5 |
C3 |
F9 |
120.806 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.686 |
|
C3 |
C5 |
H11 |
118.686 |
|
C4 |
C6 |
H12 |
119.926 |
|
C5 |
C6 |
H12 |
119.926 |
|
C6 |
C4 |
H10 |
121.565 |
|
C6 |
C5 |
H11 |
121.565 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.