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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/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0299 |
0.5085 |
0.0000 |
|
0.0783 |
0.5024 |
0.0299 |
H2 |
-0.7180 |
1.2988 |
0.0000 |
|
0.2000 |
1.2833 |
-0.7180 |
F3 |
0.0299 |
-0.2416 |
1.0973 |
|
1.0470 |
-0.4077 |
0.0299 |
F4 |
0.0299 |
-0.2416 |
-1.0973 |
|
-1.1214 |
-0.0698 |
0.0299 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
F4 |
C1 |
|
1.0881 |
1.3292 |
1.3292 |
H2 |
1.0881 |
| 2.0338 |
2.0338 |
F3 |
1.3292 |
2.0338 |
| 2.1946 |
F4 |
1.3292 |
2.0338 |
2.1946 |
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Maximum atom distance is 2.1946Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
F4 |
111.288 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
114.197 |
|
H2 |
C1 |
F4 |
114.197 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.