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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0209 |
0.5170 |
0.0513 |
|
0.0028 |
0.5197 |
0.0176 |
| F2 |
1.1647 |
-0.3133 |
-0.0308 |
|
1.1747 |
-0.2732 |
-0.0317 |
| O3 |
-1.1803 |
-0.2126 |
-0.1143 |
|
-1.1734 |
-0.2612 |
-0.0791 |
| H4 |
0.0726 |
1.0406 |
1.0156 |
|
0.0505 |
1.1062 |
0.9451 |
| H5 |
0.0347 |
1.2363 |
-0.7685 |
|
-0.0226 |
1.1843 |
-0.8469 |
| H6 |
-1.2724 |
-0.8592 |
0.6369 |
|
-1.2300 |
-0.8606 |
0.7138 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4158 |
1.4152 |
1.0985 |
1.0907 |
1.9773 |
| F2 |
1.4158 |
| 2.3487 |
2.0299 |
2.0548 |
2.5852 |
| O3 |
1.4152 |
2.3487 |
| 2.1016 |
2.0008 |
0.9955 |
| H4 |
1.0985 |
2.0299 |
2.1016 |
| 1.7952 |
2.3583 |
| H5 |
1.0907 |
2.0548 |
2.0008 |
1.7952 |
| 2.8416 |
| H6 |
1.9773 |
2.5852 |
0.9955 |
2.3583 |
2.8416 |
|
Maximum atom distance is 2.8416Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
112.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.967 |
|
F2 |
C1 |
H4 |
107.004 |
|
F2 |
C1 |
H5 |
109.447 |
|
O3 |
C1 |
H4 |
112.856 |
|
O3 |
C1 |
H5 |
105.231 |
|
H4 |
C1 |
H5 |
110.176 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.