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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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Geometry for CH3F (Methyl fluoride)
1A1 C3V
1910171554
InChI=1S/CH3F/c1-2/h1H3 INChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N
B3LYP/SDD
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.6669 |
|
-0.6669 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
0.7809 |
|
0.7809 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0401 |
-1.0088 |
|
-1.0088 |
0.7006 |
0.7688 |
H4 |
0.9008 |
-0.5201 |
-1.0088 |
|
-1.0088 |
0.3155 |
-0.9911 |
H5 |
-0.9008 |
-0.5201 |
-1.0088 |
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-1.0088 |
-1.0161 |
0.2223 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
H3 |
H4 |
H5 |
C1 |
|
1.4478 |
1.0949 |
1.0949 |
1.0949 |
F2 |
1.4478 |
| 2.0700 |
2.0700 |
2.0700 |
H3 |
1.0949 |
2.0700 |
| 1.8016 |
1.8016 |
H4 |
1.0949 |
2.0700 |
1.8016 |
| 1.8016 |
H5 |
1.0949 |
2.0700 |
1.8016 |
1.8016 |
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Maximum atom distance is 2.0700Å
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 |
108.193 |
|
F2 |
C1 |
H4 |
108.193 |
F2 |
C1 |
H5 |
108.193 |
|
H3 |
C1 |
H4 |
110.718 |
H3 |
C1 |
H5 |
110.718 |
|
H4 |
C1 |
H5 |
110.718 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.