|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B2PLYP/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 |
0.7202 |
|
0.7202 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2079 |
0.0100 |
|
0.0100 |
0.0000 |
1.2079 |
| C3 |
0.0000 |
-1.2079 |
0.0100 |
|
0.0100 |
0.0000 |
-1.2079 |
| C4 |
0.0000 |
1.2188 |
-1.3873 |
|
-1.3873 |
0.0000 |
1.2188 |
| C5 |
0.0000 |
-1.2188 |
-1.3873 |
|
-1.3873 |
0.0000 |
-1.2188 |
| C6 |
0.0000 |
0.0000 |
-2.0829 |
|
-2.0829 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.0903 |
|
2.0903 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.3861 |
0.7148 |
|
0.7148 |
0.0000 |
2.3861 |
| F9 |
0.0000 |
-2.3861 |
0.7148 |
|
0.7148 |
0.0000 |
-2.3861 |
| H10 |
0.0000 |
2.1705 |
-1.9038 |
|
-1.9038 |
0.0000 |
2.1705 |
| H11 |
0.0000 |
-2.1705 |
-1.9038 |
|
-1.9038 |
0.0000 |
-2.1705 |
| H12 |
0.0000 |
0.0000 |
-3.1665 |
|
-3.1665 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4012 |
1.4012 |
2.4345 |
2.4345 |
2.8031 |
1.3701 |
2.3861 |
2.3861 |
3.4054 |
3.4054 |
3.8867 |
| C2 |
1.4012 |
| 2.4157 |
1.3973 |
2.8002 |
2.4164 |
2.4055 |
1.3730 |
3.6624 |
2.1422 |
3.8827 |
3.3984 |
| C3 |
1.4012 |
2.4157 |
| 2.8002 |
1.3973 |
2.4164 |
2.4055 |
3.6624 |
1.3730 |
3.8827 |
2.1422 |
3.3984 |
| C4 |
2.4345 |
1.3973 |
2.8002 |
| 2.4377 |
1.4034 |
3.6849 |
2.4044 |
4.1730 |
1.0828 |
3.4284 |
2.1567 |
| C5 |
2.4345 |
2.8002 |
1.3973 |
2.4377 |
|
1.4034 |
3.6849 |
4.1730 |
2.4044 |
3.4284 |
1.0828 |
2.1567 |
| C6 |
2.8031 |
2.4164 |
2.4164 |
1.4034 |
1.4034 |
| 4.1731 |
3.6770 |
3.6770 |
2.1778 |
2.1778 |
1.0836 |
| F7 |
1.3701 |
2.4055 |
2.4055 |
3.6849 |
3.6849 |
4.1731 |
| 2.7542 |
2.7542 |
4.5458 |
4.5458 |
5.2568 |
| F8 |
2.3861 |
1.3730 |
3.6624 |
2.4044 |
4.1730 |
3.6770 |
2.7542 |
| 4.7722 |
2.6275 |
5.2554 |
4.5561 |
| F9 |
2.3861 |
3.6624 |
1.3730 |
4.1730 |
2.4044 |
3.6770 |
2.7542 |
4.7722 |
| 5.2554 |
2.6275 |
4.5561 |
| H10 |
3.4054 |
2.1422 |
3.8827 |
1.0828 |
3.4284 |
2.1778 |
4.5458 |
2.6275 |
5.2554 |
| 4.3409 |
2.5110 |
| H11 |
3.4054 |
3.8827 |
2.1422 |
3.4284 |
1.0828 |
2.1778 |
4.5458 |
5.2554 |
2.6275 |
4.3409 |
| 2.5110 |
| H12 |
3.8867 |
3.3984 |
3.3984 |
2.1567 |
2.1567 |
1.0836 |
5.2568 |
4.5561 |
4.5561 |
2.5110 |
2.5110 |
|
Maximum atom distance is 5.2568Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.907 |
|
C1 |
C2 |
F8 |
118.657 |
|
C1 |
C3 |
C5 |
120.907 |
|
C1 |
C3 |
F9 |
118.657 |
|
C2 |
C1 |
C3 |
119.087 |
|
C2 |
C1 |
F7 |
120.456 |
|
C2 |
C4 |
C6 |
119.264 |
|
C3 |
C1 |
F7 |
120.456 |
|
C3 |
C5 |
C6 |
119.264 |
|
C4 |
C2 |
F8 |
120.437 |
|
C4 |
C6 |
C5 |
120.572 |
|
C5 |
C3 |
F9 |
120.437 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.946 |
|
C3 |
C5 |
H11 |
118.946 |
|
C4 |
C6 |
H12 |
119.714 |
|
C5 |
C6 |
H12 |
119.714 |
|
C6 |
C4 |
H10 |
121.791 |
|
C6 |
C5 |
H11 |
121.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.