|
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
MP3=FULL/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 |
0.0265 |
0.6486 |
0.0000 |
|
0.0010 |
0.0265 |
0.6486 |
| F2 |
0.0265 |
-0.6772 |
0.0000 |
|
0.0010 |
0.0265 |
-0.6772 |
| H3 |
-0.1990 |
1.1018 |
0.9489 |
|
0.9410 |
-0.2333 |
1.1018 |
| H4 |
-0.1990 |
1.1018 |
-0.9489 |
|
-0.9554 |
-0.1646 |
1.1018 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
| C1 |
|
1.3258 |
1.0755 |
1.0755 |
| F2 |
1.3258 |
| 2.0288 |
2.0288 |
| H3 |
1.0755 |
2.0288 |
| 1.8977 |
| H4 |
1.0755 |
2.0288 |
1.8977 |
|
Maximum atom distance is 2.0288Å
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 |
114.926 |
|
F2 |
C1 |
H4 |
114.926 |
|
H3 |
C1 |
H4 |
123.833 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.