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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
B3LYPultrafine/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6246 |
|
-0.6246 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
0.7482 |
|
0.7482 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0315 |
-0.9956 |
|
-0.9956 |
0.8972 |
-0.5090 |
| H4 |
0.8933 |
-0.5158 |
-0.9956 |
|
-0.9956 |
-0.0078 |
1.0315 |
| H5 |
-0.8933 |
-0.5158 |
-0.9956 |
|
-0.9956 |
-0.8894 |
-0.5225 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3728 |
1.0962 |
1.0962 |
1.0962 |
| F2 |
1.3728 |
| 2.0261 |
2.0261 |
2.0261 |
| H3 |
1.0962 |
2.0261 |
| 1.7867 |
1.7867 |
| H4 |
1.0962 |
2.0261 |
1.7867 |
| 1.7867 |
| H5 |
1.0962 |
2.0261 |
1.7867 |
1.7867 |
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Maximum atom distance is 2.0261Å
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 |
109.781 |
|
F2 |
C1 |
H4 |
109.781 |
|
F2 |
C1 |
H5 |
109.781 |
|
H3 |
C1 |
H4 |
109.160 |
|
H3 |
C1 |
H5 |
109.160 |
|
H4 |
C1 |
H5 |
109.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.