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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
B3PW91/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7230 |
|
0.7230 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1972 |
0.0164 |
|
0.0164 |
0.0000 |
1.1972 |
| C3 |
0.0000 |
-1.1972 |
0.0164 |
|
0.0164 |
0.0000 |
-1.1972 |
| C4 |
0.0000 |
1.2081 |
-1.3678 |
|
-1.3678 |
0.0000 |
1.2081 |
| C5 |
0.0000 |
-1.2081 |
-1.3678 |
|
-1.3678 |
0.0000 |
-1.2081 |
| C6 |
0.0000 |
0.0000 |
-2.0537 |
|
-2.0537 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0527 |
|
2.0527 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3407 |
0.7019 |
|
0.7019 |
0.0000 |
2.3407 |
| F9 |
0.0000 |
-2.3407 |
0.7019 |
|
0.7019 |
0.0000 |
-2.3407 |
| H10 |
0.0000 |
2.1593 |
-1.8851 |
|
-1.8851 |
0.0000 |
2.1593 |
| H11 |
0.0000 |
-2.1593 |
-1.8851 |
|
-1.8851 |
0.0000 |
-2.1593 |
| H12 |
0.0000 |
0.0000 |
-3.1368 |
|
-3.1368 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3901 |
1.3901 |
2.4148 |
2.4148 |
2.7767 |
1.3296 |
2.3408 |
2.3408 |
3.3860 |
3.3860 |
3.8598 |
| C2 |
1.3901 |
| 2.3943 |
1.3843 |
2.7752 |
2.3913 |
2.3621 |
1.3333 |
3.6037 |
2.1311 |
3.8577 |
3.3728 |
| C3 |
1.3901 |
2.3943 |
| 2.7752 |
1.3843 |
2.3913 |
2.3621 |
3.6037 |
1.3333 |
3.8577 |
2.1311 |
3.3728 |
| C4 |
2.4148 |
1.3843 |
2.7752 |
| 2.4163 |
1.3892 |
3.6276 |
2.3593 |
4.1083 |
1.0827 |
3.4070 |
2.1421 |
| C5 |
2.4148 |
2.7752 |
1.3843 |
2.4163 |
|
1.3892 |
3.6276 |
4.1083 |
2.3593 |
3.4070 |
1.0827 |
2.1421 |
| C6 |
2.7767 |
2.3913 |
2.3913 |
1.3892 |
1.3892 |
| 4.1064 |
3.6156 |
3.6156 |
2.1659 |
2.1659 |
1.0831 |
| F7 |
1.3296 |
2.3621 |
2.3621 |
3.6276 |
3.6276 |
4.1064 |
| 2.7025 |
2.7025 |
4.4910 |
4.4910 |
5.1895 |
| F8 |
2.3408 |
1.3333 |
3.6037 |
2.3593 |
4.1083 |
3.6156 |
2.7025 |
| 4.6815 |
2.5933 |
5.1907 |
4.4960 |
| F9 |
2.3408 |
3.6037 |
1.3333 |
4.1083 |
2.3593 |
3.6156 |
2.7025 |
4.6815 |
| 5.1907 |
2.5933 |
4.4960 |
| H10 |
3.3860 |
2.1311 |
3.8577 |
1.0827 |
3.4070 |
2.1659 |
4.4910 |
2.5933 |
5.1907 |
| 4.3187 |
2.4959 |
| H11 |
3.3860 |
3.8577 |
2.1311 |
3.4070 |
1.0827 |
2.1659 |
4.4910 |
5.1907 |
2.5933 |
4.3187 |
| 2.4959 |
| H12 |
3.8598 |
3.3728 |
3.3728 |
2.1421 |
2.1421 |
1.0831 |
5.1895 |
4.4960 |
4.4960 |
2.4959 |
2.4959 |
|
Maximum atom distance is 5.1907Å
between atoms F8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.007 |
|
C1 |
C2 |
F8 |
118.509 |
|
C1 |
C3 |
C5 |
121.007 |
|
C1 |
C3 |
F9 |
118.509 |
|
C2 |
C1 |
C3 |
118.896 |
|
C2 |
C1 |
F7 |
120.552 |
|
C2 |
C4 |
C6 |
119.128 |
|
C3 |
C1 |
F7 |
120.552 |
|
C3 |
C5 |
C6 |
119.128 |
|
C4 |
C2 |
F8 |
120.484 |
|
C4 |
C6 |
C5 |
120.834 |
|
C5 |
C3 |
F9 |
120.484 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.992 |
|
C3 |
C5 |
H11 |
118.992 |
|
C4 |
C6 |
H12 |
119.583 |
|
C5 |
C6 |
H12 |
119.583 |
|
C6 |
C4 |
H10 |
121.880 |
|
C6 |
C5 |
H11 |
121.880 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.