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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
B2PLYP=FULLultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0306 |
0.5154 |
0.0000 |
|
0.0802 |
0.5091 |
0.0306 |
| H2 |
-0.7343 |
1.2875 |
0.0000 |
|
0.2004 |
1.2718 |
-0.7343 |
| F3 |
0.0306 |
-0.2433 |
1.1035 |
|
1.0522 |
-0.4121 |
0.0306 |
| F4 |
0.0306 |
-0.2433 |
-1.1035 |
|
-1.1280 |
-0.0686 |
0.0306 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
| C1 |
|
1.0868 |
1.3392 |
1.3392 |
| H2 |
1.0868 |
| 2.0362 |
2.0362 |
| F3 |
1.3392 |
2.0362 |
| 2.2071 |
| F4 |
1.3392 |
2.0362 |
2.2071 |
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Maximum atom distance is 2.2071Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
110.981 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
113.734 |
|
H2 |
C1 |
F4 |
113.734 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.