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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
PBEPBEultrafine/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 |
0.7300 |
|
0.7300 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2106 |
0.0165 |
|
0.0165 |
0.0000 |
1.2106 |
| C3 |
0.0000 |
-1.2106 |
0.0165 |
|
0.0165 |
0.0000 |
-1.2106 |
| C4 |
0.0000 |
1.2206 |
-1.3831 |
|
-1.3831 |
0.0000 |
1.2206 |
| C5 |
0.0000 |
-1.2206 |
-1.3831 |
|
-1.3831 |
0.0000 |
-1.2206 |
| C6 |
0.0000 |
0.0000 |
-2.0764 |
|
-2.0764 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0712 |
|
2.0712 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3605 |
0.7120 |
|
0.7120 |
0.0000 |
2.3605 |
| F9 |
0.0000 |
-2.3605 |
0.7120 |
|
0.7120 |
0.0000 |
-2.3605 |
| H10 |
0.0000 |
2.1811 |
-1.9042 |
|
-1.9042 |
0.0000 |
2.1811 |
| H11 |
0.0000 |
-2.1811 |
-1.9042 |
|
-1.9042 |
0.0000 |
-2.1811 |
| H12 |
0.0000 |
0.0000 |
-3.1700 |
|
-3.1700 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4052 |
1.4052 |
2.4403 |
2.4403 |
2.8064 |
1.3412 |
2.3605 |
2.3605 |
3.4200 |
3.4200 |
3.9000 |
| C2 |
1.4052 |
| 2.4212 |
1.3996 |
2.8053 |
2.4178 |
2.3848 |
1.3439 |
3.6382 |
2.1519 |
3.8978 |
3.4087 |
| C3 |
1.4052 |
2.4212 |
| 2.8053 |
1.3996 |
2.4178 |
2.3848 |
3.6382 |
1.3439 |
3.8978 |
2.1519 |
3.4087 |
| C4 |
2.4403 |
1.3996 |
2.8053 |
| 2.4412 |
1.4037 |
3.6636 |
2.3852 |
4.1490 |
1.0928 |
3.4414 |
2.1640 |
| C5 |
2.4403 |
2.8053 |
1.3996 |
2.4412 |
|
1.4037 |
3.6636 |
4.1490 |
2.3852 |
3.4414 |
1.0928 |
2.1640 |
| C6 |
2.8064 |
2.4178 |
2.4178 |
1.4037 |
1.4037 |
| 4.1476 |
3.6534 |
3.6534 |
2.1879 |
2.1879 |
1.0936 |
| F7 |
1.3412 |
2.3848 |
2.3848 |
3.6636 |
3.6636 |
4.1476 |
| 2.7238 |
2.7238 |
4.5344 |
4.5344 |
5.2412 |
| F8 |
2.3605 |
1.3439 |
3.6382 |
2.3852 |
4.1490 |
3.6534 |
2.7238 |
| 4.7209 |
2.6224 |
5.2413 |
4.5434 |
| F9 |
2.3605 |
3.6382 |
1.3439 |
4.1490 |
2.3852 |
3.6534 |
2.7238 |
4.7209 |
| 5.2413 |
2.6224 |
4.5434 |
| H10 |
3.4200 |
2.1519 |
3.8978 |
1.0928 |
3.4414 |
2.1879 |
4.5344 |
2.6224 |
5.2413 |
| 4.3623 |
2.5218 |
| H11 |
3.4200 |
3.8978 |
2.1519 |
3.4414 |
1.0928 |
2.1879 |
4.5344 |
5.2413 |
2.6224 |
4.3623 |
| 2.5218 |
| H12 |
3.9000 |
3.4087 |
3.4087 |
2.1640 |
2.1640 |
1.0936 |
5.2412 |
4.5434 |
4.5434 |
2.5218 |
2.5218 |
|
Maximum atom distance is 5.2413Å
between atoms F8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.924 |
|
C1 |
C2 |
F8 |
118.314 |
|
C1 |
C3 |
C5 |
120.924 |
|
C1 |
C3 |
F9 |
118.314 |
|
C2 |
C1 |
C3 |
118.971 |
|
C2 |
C1 |
F7 |
120.515 |
|
C2 |
C4 |
C6 |
119.187 |
|
C3 |
C1 |
F7 |
120.515 |
|
C3 |
C5 |
C6 |
119.187 |
|
C4 |
C2 |
F8 |
120.762 |
|
C4 |
C6 |
C5 |
120.806 |
|
C5 |
C3 |
F9 |
120.762 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.888 |
|
C3 |
C5 |
H11 |
118.888 |
|
C4 |
C6 |
H12 |
119.597 |
|
C5 |
C6 |
H12 |
119.597 |
|
C6 |
C4 |
H10 |
121.925 |
|
C6 |
C5 |
H11 |
121.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.