|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHFCl (Chlorofluoromethyl radical)
1A C1
1910171554
InChI=1S/CHClF/c2-1-3/h1H INChIKey=FICFQLDYKDCJHQ-UHFFFAOYSA-N
PBEPBEultrafine/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5510 |
0.5465 |
-0.1353 |
|
0.5408 |
0.5650 |
-0.0942 |
| H2 |
0.7167 |
1.5090 |
0.3643 |
|
0.6869 |
1.4926 |
0.4729 |
| F3 |
1.5282 |
-0.3408 |
0.0282 |
|
1.5343 |
-0.3131 |
0.0100 |
| Cl4 |
-1.0457 |
-0.1012 |
0.0114 |
|
-1.0436 |
-0.1214 |
0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
| C1 |
|
1.0970 |
1.3300 |
1.7292 |
| H2 |
1.0970 |
| 2.0477 |
2.4131 |
| F3 |
1.3300 |
2.0477 |
| 2.5850 |
| Cl4 |
1.7292 |
2.4131 |
2.5850 |
|
Maximum atom distance is 2.5850Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
114.714 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
114.727 |
|
H2 |
C1 |
Cl4 |
115.434 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.