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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
B2PLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7518 |
|
0.7518 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2417 |
0.0179 |
|
0.0179 |
0.0000 |
1.2417 |
| C3 |
0.0000 |
-1.2417 |
0.0179 |
|
0.0179 |
0.0000 |
-1.2417 |
| C4 |
0.0000 |
1.2276 |
-1.4072 |
|
-1.4072 |
0.0000 |
1.2276 |
| C5 |
0.0000 |
-1.2276 |
-1.4072 |
|
-1.4072 |
0.0000 |
-1.2276 |
| C6 |
0.0000 |
0.0000 |
-2.1027 |
|
-2.1027 |
0.0000 |
0.0000 |
| F7 |
0.0000 |
0.0000 |
2.1240 |
|
2.1240 |
0.0000 |
0.0000 |
| F8 |
0.0000 |
2.4264 |
0.7085 |
|
0.7085 |
0.0000 |
2.4264 |
| F9 |
0.0000 |
-2.4264 |
0.7085 |
|
0.7085 |
0.0000 |
-2.4264 |
| H10 |
0.0000 |
2.1841 |
-1.9452 |
|
-1.9452 |
0.0000 |
2.1841 |
| H11 |
0.0000 |
-2.1841 |
-1.9452 |
|
-1.9452 |
0.0000 |
-2.1841 |
| H12 |
0.0000 |
0.0000 |
-3.2019 |
|
-3.2019 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
F7 |
F8 |
F9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4423 |
1.4423 |
2.4836 |
2.4836 |
2.8544 |
1.3723 |
2.4268 |
2.4268 |
3.4704 |
3.4704 |
3.9537 |
| C2 |
1.4423 |
| 2.4833 |
1.4252 |
2.8510 |
2.4573 |
2.4449 |
1.3713 |
3.7325 |
2.1776 |
3.9484 |
3.4509 |
| C3 |
1.4423 |
2.4833 |
| 2.8510 |
1.4252 |
2.4573 |
2.4449 |
3.7325 |
1.3713 |
3.9484 |
2.1776 |
3.4509 |
| C4 |
2.4836 |
1.4252 |
2.8510 |
| 2.4552 |
1.4109 |
3.7385 |
2.4318 |
4.2223 |
1.0974 |
3.4539 |
2.1744 |
| C5 |
2.4836 |
2.8510 |
1.4252 |
2.4552 |
|
1.4109 |
3.7385 |
4.2223 |
2.4318 |
3.4539 |
1.0974 |
2.1744 |
| C6 |
2.8544 |
2.4573 |
2.4573 |
1.4109 |
1.4109 |
| 4.2267 |
3.7135 |
3.7135 |
2.1898 |
2.1898 |
1.0993 |
| F7 |
1.3723 |
2.4449 |
2.4449 |
3.7385 |
3.7385 |
4.2267 |
| 2.8091 |
2.8091 |
4.6183 |
4.6183 |
5.3259 |
| F8 |
2.4268 |
1.3713 |
3.7325 |
2.4318 |
4.2223 |
3.7135 |
2.8091 |
| 4.8528 |
2.6647 |
5.3197 |
4.6021 |
| F9 |
2.4268 |
3.7325 |
1.3713 |
4.2223 |
2.4318 |
3.7135 |
2.8091 |
4.8528 |
| 5.3197 |
2.6647 |
4.6021 |
| H10 |
3.4704 |
2.1776 |
3.9484 |
1.0974 |
3.4539 |
2.1898 |
4.6183 |
2.6647 |
5.3197 |
| 4.3683 |
2.5199 |
| H11 |
3.4704 |
3.9484 |
2.1776 |
3.4539 |
1.0974 |
2.1898 |
4.6183 |
5.3197 |
2.6647 |
4.3683 |
| 2.5199 |
| H12 |
3.9537 |
3.4509 |
3.4509 |
2.1744 |
2.1744 |
1.0993 |
5.3259 |
4.6021 |
4.6021 |
2.5199 |
2.5199 |
|
Maximum atom distance is 5.3259Å
between atoms F7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.018 |
|
C1 |
C2 |
F8 |
119.178 |
|
C1 |
C3 |
C5 |
120.018 |
|
C1 |
C3 |
F9 |
119.178 |
|
C2 |
C1 |
C3 |
118.832 |
|
C2 |
C1 |
F7 |
120.584 |
|
C2 |
C4 |
C6 |
120.097 |
|
C3 |
C1 |
F7 |
120.584 |
|
C3 |
C5 |
C6 |
120.097 |
|
C4 |
C2 |
F8 |
120.804 |
|
C4 |
C6 |
C5 |
120.936 |
|
C5 |
C3 |
F9 |
120.804 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H10 |
118.788 |
|
C3 |
C5 |
H11 |
118.788 |
|
C4 |
C6 |
H12 |
119.532 |
|
C5 |
C6 |
H12 |
119.532 |
|
C6 |
C4 |
H10 |
121.115 |
|
C6 |
C5 |
H11 |
121.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.