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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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Geometry for CF3Cl (Methane, chlorotrifluoro-)
1A1 C3V
1910171554
InChI=1S/CClF3/c2-1(3,4)5 INChIKey=AFYPFACVUDMOHA-UHFFFAOYSA-N
B2PLYP/3-21G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.4059 |
|
-0.4059 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
1.4804 |
|
1.4804 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.2776 |
-0.8419 |
|
-0.8419 |
-0.1901 |
1.2634 |
F4 |
1.1064 |
-0.6388 |
-0.8419 |
|
-0.8419 |
1.1892 |
-0.4670 |
F5 |
-1.1064 |
-0.6388 |
-0.8419 |
|
-0.8419 |
-0.9991 |
-0.7963 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
F3 |
F4 |
F5 |
C1 |
| 1.8863 |
1.3499 |
1.3499 |
1.3499 |
Cl2 |
1.8863 |
| 2.6506 |
2.6506 |
2.6506 |
F3 |
1.3499 |
2.6506 |
| 2.2129 |
2.2129 |
F4 |
1.3499 |
2.6506 |
2.2129 |
| 2.2129 |
F5 |
1.3499 |
2.6506 |
2.2129 |
2.2129 |
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Maximum atom distance is 2.6506Å
between atoms Cl2 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
F3 |
108.843 |
|
Cl2 |
C1 |
F4 |
108.843 |
Cl2 |
C1 |
F5 |
108.843 |
|
F3 |
C1 |
F4 |
110.093 |
F3 |
C1 |
F5 |
110.093 |
|
F4 |
C1 |
F5 |
110.093 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.