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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
BLYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0305 |
0.5173 |
0.0000 |
|
0.0802 |
0.5110 |
0.0305 |
| H2 |
-0.7328 |
1.3026 |
0.0000 |
|
0.2020 |
1.2868 |
-0.7328 |
| F3 |
0.0305 |
-0.2448 |
1.1121 |
|
1.0607 |
-0.4143 |
0.0305 |
| F4 |
0.0305 |
-0.2448 |
-1.1121 |
|
-1.1366 |
-0.0693 |
0.0305 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
F4 |
| C1 |
|
1.0952 |
1.3481 |
1.3481 |
| H2 |
1.0952 |
| 2.0528 |
2.0528 |
| F3 |
1.3481 |
2.0528 |
| 2.2242 |
| F4 |
1.3481 |
2.0528 |
2.2242 |
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Maximum atom distance is 2.2242Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
111.157 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
113.912 |
|
H2 |
C1 |
F4 |
113.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.