|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2FOH (fluoromethanol)
1A' CS
1910171554
InChI=1S/CH3FO/c1-3-2/h1H3 INChIKey=XMSZANIMCDLNKA-UHFFFAOYSA-N
B3LYPultrafine/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0129 |
0.5109 |
0.0465 |
|
-0.0048 |
0.5130 |
0.0130 |
F2 |
1.1371 |
-0.3104 |
-0.0246 |
|
1.1470 |
-0.2712 |
-0.0283 |
O3 |
-1.1436 |
-0.2181 |
-0.1197 |
|
-1.1370 |
-0.2655 |
-0.0812 |
H4 |
0.0648 |
1.0123 |
1.0165 |
|
0.0469 |
1.0784 |
0.9471 |
H5 |
0.0718 |
1.2204 |
-0.7765 |
|
0.0128 |
1.1686 |
-0.8554 |
H6 |
-1.2996 |
-0.7603 |
0.6599 |
|
-1.2585 |
-0.7605 |
0.7351 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.3941 |
1.3772 |
1.0931 |
1.0882 |
1.9275 |
F2 |
1.3941 |
| 2.2846 |
1.9958 |
2.0108 |
2.5708 |
O3 |
1.3772 |
2.2846 |
| 2.0652 |
1.9944 |
0.9624 |
H4 |
1.0931 |
1.9958 |
2.0652 |
| 1.8050 |
2.2652 |
H5 |
1.0882 |
2.0108 |
1.9944 |
1.8050 |
| 2.8048 |
H6 |
1.9275 |
2.5708 |
0.9624 |
2.2652 |
2.8048 |
|
Maximum atom distance is 2.8048Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
O3 |
111.052 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H6 |
109.668 |
|
F2 |
C1 |
H4 |
106.096 |
F2 |
C1 |
H5 |
107.569 |
|
O3 |
C1 |
H4 |
112.938 |
O3 |
C1 |
H5 |
107.412 |
|
H4 |
C1 |
H5 |
111.687 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.