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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 CH2FCH2OH (2-fluoroethanol)
1A C1
1910171554
InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2 INChIKey=
QCISD/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6869 |
0.5804 |
0.2882 |
|
-0.6725 |
0.6022 |
0.2774 |
| C2 |
-0.7187 |
0.5692 |
-0.2852 |
|
0.7458 |
0.5454 |
-0.2610 |
| O3 |
1.4631 |
-0.5170 |
-0.1916 |
|
-1.4756 |
-0.4612 |
-0.2335 |
| F4 |
-1.3699 |
-0.6088 |
0.1582 |
|
1.3425 |
-0.6600 |
0.1855 |
| H5 |
1.2030 |
1.4992 |
-0.0380 |
|
-1.1465 |
1.5425 |
-0.0514 |
| H6 |
0.6356 |
0.5804 |
1.3939 |
|
-0.6490 |
0.5892 |
1.3839 |
| H7 |
-1.3107 |
1.4292 |
0.0710 |
|
1.3594 |
1.3796 |
0.1192 |
| H8 |
-0.7054 |
0.5343 |
-1.3866 |
|
0.7590 |
0.5221 |
-1.3627 |
| H9 |
0.9926 |
-1.3253 |
0.0510 |
|
-1.0410 |
-1.2887 |
0.0118 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5181 |
1.4272 |
2.3795 |
1.1031 |
1.1069 |
2.1813 |
2.1784 |
1.9446 |
| C2 |
1.5181 |
| 2.4390 |
1.4172 |
2.1492 |
2.1572 |
1.1031 |
1.1020 |
2.5751 |
| O3 |
1.4272 |
2.4390 |
| 2.8560 |
2.0387 |
2.0983 |
3.3986 |
2.6898 |
0.9663 |
| F4 |
2.3795 |
1.4172 |
2.8560 |
| 3.3320 |
2.6387 |
2.0408 |
2.0334 |
2.4711 |
| H5 |
1.1031 |
2.1492 |
2.0387 |
3.3320 |
| 1.7935 |
2.5170 |
2.5281 |
2.8338 |
| H6 |
1.1069 |
2.1572 |
2.0983 |
2.6387 |
1.7935 |
| 2.5017 |
3.0872 |
2.3585 |
| H7 |
2.1813 |
1.1031 |
3.3986 |
2.0408 |
2.5170 |
2.5017 |
| 1.8143 |
3.5907 |
| H8 |
2.1784 |
1.1020 |
2.6898 |
2.0334 |
2.5281 |
3.0872 |
1.8143 |
| 2.8996 |
| H9 |
1.9446 |
2.5751 |
0.9663 |
2.4711 |
2.8338 |
2.3585 |
3.5907 |
2.8996 |
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Maximum atom distance is 3.5907Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.265 |
|
C2 |
C1 |
O3 |
111.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.662 |
|
C1 |
C2 |
H8 |
111.497 |
|
C1 |
O3 |
H9 |
107.101 |
|
C2 |
C1 |
H5 |
109.124 |
|
C2 |
C1 |
H6 |
109.529 |
|
O3 |
C1 |
H5 |
106.657 |
|
O3 |
C1 |
H6 |
111.163 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.