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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
HF/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0298 |
0.5006 |
0.0000 |
|
0.0725 |
0.4953 |
0.0298 |
H2 |
-0.7145 |
1.2779 |
0.0000 |
|
0.1850 |
1.2644 |
-0.7145 |
F3 |
0.0298 |
-0.2378 |
1.0736 |
|
1.0278 |
-0.3908 |
0.0298 |
F4 |
0.0298 |
-0.2378 |
-1.0736 |
|
-1.0967 |
-0.0799 |
0.0298 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
F4 |
C1 |
|
1.0761 |
1.3030 |
1.3030 |
H2 |
1.0761 |
| 2.0010 |
2.0010 |
F3 |
1.3030 |
2.0010 |
| 2.1472 |
F4 |
1.3030 |
2.0010 |
2.1472 |
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Maximum atom distance is 2.1472Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
F4 |
110.959 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
114.163 |
|
H2 |
C1 |
F4 |
114.163 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.