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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 CH2FOH (fluoromethanol)
1A' CS
1910171554
InChI=1S/CH3FO/c1-3-2/h1H3 INChIKey=XMSZANIMCDLNKA-UHFFFAOYSA-N
B2PLYP/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0147 |
0.5108 |
0.0466 |
|
-0.0342 |
0.5118 |
0.0155 |
F2 |
1.1337 |
-0.3103 |
-0.0250 |
|
-1.1207 |
-0.3549 |
0.0146 |
O3 |
-1.1424 |
-0.2176 |
-0.1195 |
|
1.1481 |
-0.1802 |
-0.1266 |
H4 |
0.0652 |
1.0094 |
1.0148 |
|
-0.0893 |
1.0671 |
0.9520 |
H5 |
0.0722 |
1.2184 |
-0.7744 |
|
-0.1327 |
1.1643 |
-0.8462 |
H6 |
-1.2893 |
-0.7594 |
0.6603 |
|
1.3287 |
-0.6666 |
0.6822 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.3898 |
1.3773 |
1.0902 |
1.0853 |
1.9211 |
F2 |
1.3898 |
| 2.2799 |
1.9911 |
2.0063 |
2.5578 |
O3 |
1.3773 |
2.2799 |
| 2.0616 |
1.9915 |
0.9609 |
H4 |
1.0902 |
1.9911 |
2.0616 |
| 1.8014 |
2.2559 |
H5 |
1.0853 |
2.0063 |
1.9915 |
1.8014 |
| 2.7971 |
H6 |
1.9211 |
2.5578 |
0.9609 |
2.2559 |
2.7971 |
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Maximum atom distance is 2.7971Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
O3 |
110.960 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H6 |
109.200 |
|
F2 |
C1 |
H4 |
106.180 |
F2 |
C1 |
H5 |
107.670 |
|
O3 |
C1 |
H4 |
112.824 |
O3 |
C1 |
H5 |
107.342 |
|
H4 |
C1 |
H5 |
111.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.