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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 CHF2 (difluoromethyl radical)
2A CS
1910171554
InChI=1S/CHF2/c2-1-3/h1H INChIKey=JNCMHMUGTWEVOZ-UHFFFAOYSA-N
B3LYPultrafine/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0307 |
0.5089 |
0.0000 |
|
0.0786 |
0.5028 |
0.0307 |
| H2 |
-0.7360 |
1.2846 |
0.0000 |
|
0.1983 |
1.2692 |
-0.7360 |
| F3 |
0.0307 |
-0.2410 |
1.1005 |
|
1.0501 |
-0.4080 |
0.0307 |
| F4 |
0.0307 |
-0.2410 |
-1.1005 |
|
-1.1245 |
-0.0682 |
0.0307 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
| C1 |
|
1.0906 |
1.3317 |
1.3317 |
| H2 |
1.0906 |
| 2.0313 |
2.0313 |
| F3 |
1.3317 |
2.0313 |
| 2.2010 |
| F4 |
1.3317 |
2.0313 |
2.2010 |
|
Maximum atom distance is 2.2010Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
111.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
113.609 |
|
H2 |
C1 |
F4 |
113.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.