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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 CHFCl (Chlorofluoromethyl radical)
1A C1
1910171554
InChI=1S/CHClF/c2-1-3/h1H INChIKey=FICFQLDYKDCJHQ-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5378 |
0.5428 |
-0.1288 |
|
0.5275 |
0.5604 |
-0.0898 |
H2 |
0.7162 |
1.4972 |
0.3466 |
|
0.6863 |
1.4838 |
0.4497 |
F3 |
1.5127 |
-0.3376 |
0.0265 |
|
1.5189 |
-0.3096 |
0.0093 |
Cl4 |
-1.0328 |
-0.1009 |
0.0110 |
|
-1.0307 |
-0.1211 |
0.0003 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Cl4 |
C1 |
|
1.0811 |
1.3228 |
1.7031 |
H2 |
1.0811 |
| 2.0257 |
2.3928 |
F3 |
1.3228 |
2.0257 |
| 2.5565 |
Cl4 |
1.7031 |
2.3928 |
2.5565 |
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Maximum atom distance is 2.5565Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Cl4 |
114.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
114.473 |
|
H2 |
C1 |
Cl4 |
116.730 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.