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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 CH2F (fluoromethyl radical)
2A CS
1910171554
InChI=1S/CH2F/c1-2/h1H2 INChIKey=VUWZPRWSIVNGKG-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0285 |
0.6548 |
0.0000 |
|
0.6534 |
0.0000 |
0.0522 |
| F2 |
0.0285 |
-0.6838 |
0.0000 |
|
-0.6844 |
0.0000 |
0.0037 |
| H3 |
-0.2139 |
1.1128 |
0.9536 |
|
1.1198 |
0.9536 |
-0.1734 |
| H4 |
-0.2139 |
1.1128 |
-0.9536 |
|
1.1198 |
-0.9536 |
-0.1734 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
| C1 |
|
1.3386 |
1.0853 |
1.0853 |
| F2 |
1.3386 |
| 2.0484 |
2.0484 |
| H3 |
1.0853 |
2.0484 |
| 1.9072 |
| H4 |
1.0853 |
2.0484 |
1.9072 |
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Maximum atom distance is 2.0484Å
between atoms F2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H3 |
114.959 |
|
F2 |
C1 |
H4 |
114.959 |
|
H3 |
C1 |
H4 |
122.965 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.