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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
MP3/6-31G*
Point group is C3v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.3454 |
Cl2 |
0.0000 |
0.0000 |
1.4071 |
F3 |
0.0000 |
1.2468 |
-0.8092 |
F4 |
1.0797 |
-0.6234 |
-0.8092 |
F5 |
-1.0797 |
-0.6234 |
-0.8092 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
F3 |
F4 |
F5 |
C1 |
| 1.7525 |
1.3302 |
1.3302 |
1.3302 |
Cl2 |
1.7525 |
| 2.5429 |
2.5429 |
2.5429 |
F3 |
1.3302 |
2.5429 |
| 2.1595 |
2.1595 |
F4 |
1.3302 |
2.5429 |
2.1595 |
| 2.1595 |
F5 |
1.3302 |
2.5429 |
2.1595 |
2.1595 |
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Maximum atom distance is 2.5429Å
between atoms Cl2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
F3 |
110.402 |
|
Cl2 |
C1 |
F4 |
110.402 |
Cl2 |
C1 |
F5 |
110.402 |
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F3 |
C1 |
F4 |
108.524 |
F3 |
C1 |
F5 |
108.524 |
|
F4 |
C1 |
F5 |
108.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.