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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=
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6956 |
0.5899 |
0.2738 |
|
-0.6804 |
0.6117 |
0.2637 |
| C2 |
-0.7209 |
0.5775 |
-0.2745 |
|
0.7479 |
0.5539 |
-0.2500 |
| O3 |
1.4292 |
-0.5381 |
-0.1844 |
|
-1.4426 |
-0.4838 |
-0.2255 |
| F4 |
-1.3320 |
-0.6138 |
0.1598 |
|
1.3046 |
-0.6635 |
0.1850 |
| H5 |
1.2292 |
1.4905 |
-0.0771 |
|
-1.1724 |
1.5349 |
-0.0894 |
| H6 |
0.6525 |
0.6324 |
1.3846 |
|
-0.6635 |
0.6405 |
1.3756 |
| H7 |
-1.3165 |
1.4353 |
0.0905 |
|
1.3647 |
1.3855 |
0.1396 |
| H8 |
-0.7139 |
0.5723 |
-1.3799 |
|
0.7681 |
0.5610 |
-1.3551 |
| H9 |
0.8552 |
-1.3058 |
0.0226 |
|
-0.9020 |
-1.2741 |
-0.0138 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5189 |
1.4214 |
2.3607 |
1.1041 |
1.1124 |
2.1902 |
2.1729 |
1.9189 |
| C2 |
1.5189 |
| 2.4240 |
1.4076 |
2.1623 |
2.1545 |
1.1063 |
1.1054 |
2.4737 |
| O3 |
1.4214 |
2.4240 |
| 2.7836 |
2.0412 |
2.1059 |
3.3925 |
2.6935 |
0.9807 |
| F4 |
2.3607 |
1.4076 |
2.7836 |
| 3.3232 |
2.6441 |
2.0504 |
2.0395 |
2.2981 |
| H5 |
1.1041 |
2.1623 |
2.0412 |
3.3232 |
| 1.7903 |
2.5519 |
2.5132 |
2.8230 |
| H6 |
1.1124 |
2.1545 |
2.1059 |
2.6441 |
1.7903 |
| 2.4892 |
3.0843 |
2.3776 |
| H7 |
2.1902 |
1.1063 |
3.3925 |
2.0504 |
2.5519 |
2.4892 |
| 1.8083 |
3.4978 |
| H8 |
2.1729 |
1.1054 |
2.6935 |
2.0395 |
2.5132 |
3.0843 |
1.8083 |
| 2.8207 |
| H9 |
1.9189 |
2.4737 |
0.9807 |
2.2981 |
2.8230 |
2.3776 |
3.4978 |
2.8207 |
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Maximum atom distance is 3.4978Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.479 |
|
C2 |
C1 |
O3 |
111.011 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.129 |
|
C1 |
C2 |
H8 |
110.798 |
|
C1 |
O3 |
H9 |
104.545 |
|
C2 |
C1 |
H5 |
110.041 |
|
C2 |
C1 |
H6 |
108.943 |
|
O3 |
C1 |
H5 |
107.184 |
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O3 |
C1 |
H6 |
111.848 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.