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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 CH2FOH (fluoromethanol)
1A' CS
1910171554
InChI=1S/CH3FO/c1-3-2/h1H3 INChIKey=XMSZANIMCDLNKA-UHFFFAOYSA-N
HSEh1PBE/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0175 |
0.5046 |
0.0481 |
|
-0.0002 |
0.5069 |
0.0149 |
| F2 |
1.1281 |
-0.3087 |
-0.0281 |
|
1.1380 |
-0.2694 |
-0.0302 |
| O3 |
-1.1422 |
-0.2123 |
-0.1159 |
|
-1.1354 |
-0.2600 |
-0.0794 |
| H4 |
0.0676 |
1.0178 |
1.0197 |
|
0.0477 |
1.0843 |
0.9499 |
| H5 |
0.0608 |
1.2296 |
-0.7698 |
|
0.0022 |
1.1778 |
-0.8490 |
| H6 |
-1.2489 |
-0.7984 |
0.6412 |
|
-1.2073 |
-0.7986 |
0.7161 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3786 |
1.3732 |
1.0999 |
1.0938 |
1.9113 |
| F2 |
1.3786 |
| 2.2740 |
1.9955 |
2.0137 |
2.5175 |
| O3 |
1.3732 |
2.2740 |
| 2.0655 |
1.9884 |
0.9634 |
| H4 |
1.0999 |
1.9955 |
2.0655 |
| 1.8019 |
2.2749 |
| H5 |
1.0938 |
2.0137 |
1.9884 |
1.8019 |
| 2.7962 |
| H6 |
1.9113 |
2.5175 |
0.9634 |
2.2749 |
2.7962 |
|
Maximum atom distance is 2.7962Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
111.455 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.499 |
|
F2 |
C1 |
H4 |
106.703 |
|
F2 |
C1 |
H5 |
108.527 |
|
O3 |
C1 |
H4 |
112.803 |
|
O3 |
C1 |
H5 |
106.867 |
|
H4 |
C1 |
H5 |
110.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.