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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
BLYP/6-311+G(3df,2p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6466 |
|
-0.6466 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
0.7626 |
|
0.7626 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0392 |
-0.9946 |
|
-0.9946 |
1.0392 |
0.0000 |
| H4 |
0.9000 |
-0.5196 |
-0.9946 |
|
-0.9946 |
-0.5196 |
0.9000 |
| H5 |
-0.9000 |
-0.5196 |
-0.9946 |
|
-0.9946 |
-0.5196 |
-0.9000 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4092 |
1.0960 |
1.0960 |
1.0960 |
| F2 |
1.4092 |
| 2.0415 |
2.0415 |
2.0415 |
| H3 |
1.0960 |
2.0415 |
| 1.8000 |
1.8000 |
| H4 |
1.0960 |
2.0415 |
1.8000 |
| 1.8000 |
| H5 |
1.0960 |
2.0415 |
1.8000 |
1.8000 |
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Maximum atom distance is 2.0415Å
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 |
108.518 |
|
F2 |
C1 |
H4 |
108.518 |
|
F2 |
C1 |
H5 |
108.518 |
|
H3 |
C1 |
H4 |
110.408 |
|
H3 |
C1 |
H5 |
110.408 |
|
H4 |
C1 |
H5 |
110.408 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.