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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
B3LYP/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5441 |
0.5466 |
-0.1294 |
|
0.5339 |
0.5643 |
-0.0901 |
H2 |
0.7225 |
1.5013 |
0.3494 |
|
0.6928 |
1.4876 |
0.4528 |
F3 |
1.5264 |
-0.3397 |
0.0266 |
|
1.5325 |
-0.3117 |
0.0093 |
Cl4 |
-1.0426 |
-0.1014 |
0.0110 |
|
-1.0405 |
-0.1216 |
0.0002 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Cl4 |
C1 |
|
1.0828 |
1.3321 |
1.7197 |
H2 |
1.0828 |
| 2.0345 |
2.4081 |
F3 |
1.3321 |
2.0345 |
| 2.5800 |
Cl4 |
1.7197 |
2.4081 |
2.5800 |
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Maximum atom distance is 2.5800Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Cl4 |
114.842 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
114.414 |
|
H2 |
C1 |
Cl4 |
116.622 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.