|
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 CH3F (Methyl fluoride)
1A1 C3V
1910171554
InChI=1S/CH3F/c1-2/h1H3 INChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N
mPW1PW91/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6422 |
|
-0.6422 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
0.7687 |
|
0.7687 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0267 |
-1.0217 |
|
-1.0217 |
0.1262 |
1.0189 |
| H4 |
0.8891 |
-0.5133 |
-1.0217 |
|
-1.0217 |
0.8193 |
-0.6188 |
| H5 |
-0.8891 |
-0.5133 |
-1.0217 |
|
-1.0217 |
-0.9455 |
-0.4001 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4110 |
1.0946 |
1.0946 |
1.0946 |
| F2 |
1.4110 |
| 2.0639 |
2.0639 |
2.0639 |
| H3 |
1.0946 |
2.0639 |
| 1.7783 |
1.7783 |
| H4 |
1.0946 |
2.0639 |
1.7783 |
| 1.7783 |
| H5 |
1.0946 |
2.0639 |
1.7783 |
1.7783 |
|
Maximum atom distance is 2.0639Å
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 |
110.285 |
|
F2 |
C1 |
H4 |
110.285 |
|
F2 |
C1 |
H5 |
110.285 |
|
H3 |
C1 |
H4 |
108.646 |
|
H3 |
C1 |
H5 |
108.646 |
|
H4 |
C1 |
H5 |
108.646 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.