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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
MP2/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0230 |
0.5210 |
0.0510 |
|
0.0047 |
0.5237 |
0.0174 |
| F2 |
1.1688 |
-0.3154 |
-0.0308 |
|
1.1790 |
-0.2750 |
-0.0316 |
| O3 |
-1.1875 |
-0.2125 |
-0.1135 |
|
-1.1805 |
-0.2614 |
-0.0785 |
| H4 |
0.0754 |
1.0375 |
1.0150 |
|
0.0531 |
1.1025 |
0.9455 |
| H5 |
0.0422 |
1.2355 |
-0.7682 |
|
-0.0151 |
1.1844 |
-0.8457 |
| H6 |
-1.2753 |
-0.8605 |
0.6317 |
|
-1.2329 |
-0.8631 |
0.7078 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4210 |
1.4249 |
1.0949 |
1.0872 |
1.9828 |
| F2 |
1.4210 |
| 2.3600 |
2.0297 |
2.0539 |
2.5903 |
| O3 |
1.4249 |
2.3600 |
| 2.1049 |
2.0093 |
0.9915 |
| H4 |
1.0949 |
2.0297 |
2.1049 |
| 1.7945 |
2.3609 |
| H5 |
1.0872 |
2.0539 |
2.0093 |
1.7945 |
| 2.8441 |
| H6 |
1.9828 |
2.5903 |
0.9915 |
2.3609 |
2.8441 |
|
Maximum atom distance is 2.8441Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
112.049 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.960 |
|
F2 |
C1 |
H4 |
106.848 |
|
F2 |
C1 |
H5 |
109.224 |
|
O3 |
C1 |
H4 |
112.650 |
|
O3 |
C1 |
H5 |
105.441 |
|
H4 |
C1 |
H5 |
110.642 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.