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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3F (Methyl fluoride)
1A1 C3V
1910171554
InChI=1S/CH3F/c1-2/h1H3 INChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6303 |
|
-0.6303 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
0.7530 |
|
0.7530 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0328 |
-0.9982 |
|
-0.9982 |
0.6197 |
0.8262 |
| H4 |
0.8944 |
-0.5164 |
-0.9982 |
|
-0.9982 |
0.4057 |
-0.9498 |
| H5 |
-0.8944 |
-0.5164 |
-0.9982 |
|
-0.9982 |
-1.0254 |
0.1235 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3833 |
1.0964 |
1.0964 |
1.0964 |
| F2 |
1.3833 |
| 2.0330 |
2.0330 |
2.0330 |
| H3 |
1.0964 |
2.0330 |
| 1.7889 |
1.7889 |
| H4 |
1.0964 |
2.0330 |
1.7889 |
| 1.7889 |
| H5 |
1.0964 |
2.0330 |
1.7889 |
1.7889 |
|
Maximum atom distance is 2.0330Å
between atoms F2 and H4.
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 |
109.613 |
|
F2 |
C1 |
H4 |
109.613 |
|
F2 |
C1 |
H5 |
109.613 |
|
H3 |
C1 |
H4 |
109.329 |
|
H3 |
C1 |
H5 |
109.329 |
|
H4 |
C1 |
H5 |
109.329 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.