|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2F (fluoromethyl radical)
2A CS
1910171554
InChI=1S/CH2F/c1-2/h1H2 INChIKey=VUWZPRWSIVNGKG-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0316 |
0.7145 |
0.0000 |
|
0.0014 |
-0.0316 |
0.7145 |
| F2 |
-0.0316 |
-0.6984 |
0.0000 |
|
0.0014 |
-0.0316 |
-0.6984 |
| H3 |
0.2373 |
0.9995 |
0.9807 |
|
0.9696 |
0.2792 |
0.9995 |
| H4 |
0.2373 |
0.9995 |
-0.9807 |
|
-0.9900 |
0.1950 |
0.9995 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
| C1 |
|
1.4129 |
1.0561 |
1.0561 |
| F2 |
1.4129 |
| 1.9791 |
1.9791 |
| H3 |
1.0561 |
1.9791 |
| 1.9614 |
| H4 |
1.0561 |
1.9791 |
1.9614 |
|
Maximum atom distance is 1.9791Å
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 |
105.658 |
|
F2 |
C1 |
H4 |
105.658 |
|
H3 |
C1 |
H4 |
136.437 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.