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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0012 |
0.5372 |
0.0499 |
|
-0.0196 |
0.5389 |
0.0168 |
| F2 |
1.1784 |
-0.3161 |
-0.0274 |
|
-1.1650 |
-0.3631 |
0.0120 |
| O3 |
-1.1750 |
-0.2233 |
-0.1140 |
|
1.1812 |
-0.1837 |
-0.1200 |
| H4 |
0.0694 |
1.0323 |
1.0273 |
|
-0.0959 |
1.0906 |
0.9630 |
| H5 |
0.0470 |
1.2335 |
-0.7875 |
|
-0.1079 |
1.1795 |
-0.8609 |
| H6 |
-1.3147 |
-0.8581 |
0.6197 |
|
1.3569 |
-0.7658 |
0.6489 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4579 |
1.4082 |
1.0979 |
1.0901 |
1.9992 |
| F2 |
1.4579 |
| 2.3568 |
2.0398 |
2.0637 |
2.6321 |
| O3 |
1.4082 |
2.3568 |
| 2.1042 |
2.0172 |
0.9802 |
| H4 |
1.0979 |
2.0398 |
2.1042 |
| 1.8261 |
2.3781 |
| H5 |
1.0901 |
2.0637 |
2.0172 |
1.8261 |
| 2.8651 |
| H6 |
1.9992 |
2.6321 |
0.9802 |
2.3781 |
2.8651 |
|
Maximum atom distance is 2.8651Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
110.621 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
112.418 |
|
F2 |
C1 |
H4 |
105.019 |
|
F2 |
C1 |
H5 |
107.296 |
|
O3 |
C1 |
H4 |
113.625 |
|
O3 |
C1 |
H5 |
106.999 |
|
H4 |
C1 |
H5 |
113.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.