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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=
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6811 |
0.5680 |
0.2816 |
|
0.6934 |
0.5428 |
0.3007 |
| C2 |
-0.7193 |
0.5499 |
-0.2787 |
|
-0.6924 |
0.5758 |
-0.2941 |
| O3 |
1.4547 |
-0.4993 |
-0.1903 |
|
1.4405 |
-0.5496 |
-0.1564 |
| F4 |
-1.3621 |
-0.5975 |
0.1558 |
|
-1.3857 |
-0.5496 |
0.1196 |
| H5 |
1.1747 |
1.4852 |
-0.0369 |
|
1.2267 |
1.4430 |
-0.0018 |
| H6 |
0.6364 |
0.5675 |
1.3737 |
|
0.6217 |
0.5402 |
1.3913 |
| H7 |
-1.2961 |
1.4037 |
0.0729 |
|
-1.2473 |
1.4483 |
0.0466 |
| H8 |
-0.7121 |
0.5220 |
-1.3659 |
|
-0.6592 |
0.5512 |
-1.3809 |
| H9 |
1.0483 |
-1.3141 |
0.0585 |
|
0.9997 |
-1.3503 |
0.0790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5085 |
1.4001 |
2.3557 |
1.0892 |
1.0930 |
2.1566 |
2.1581 |
1.9305 |
| C2 |
1.5085 |
| 2.4156 |
1.3851 |
2.1262 |
2.1375 |
1.0887 |
1.0876 |
2.5908 |
| O3 |
1.4001 |
2.4156 |
| 2.8397 |
2.0099 |
2.0624 |
3.3552 |
2.6683 |
0.9439 |
| F4 |
2.3557 |
1.3851 |
2.8397 |
| 3.2879 |
2.6144 |
2.0040 |
1.9978 |
2.5166 |
| H5 |
1.0892 |
2.1262 |
2.0099 |
3.2879 |
| 1.7669 |
2.4746 |
2.5008 |
2.8037 |
| H6 |
1.0930 |
2.1375 |
2.0624 |
2.6144 |
1.7669 |
| 2.4751 |
3.0538 |
2.3323 |
| H7 |
2.1566 |
1.0887 |
3.3552 |
2.0040 |
2.4746 |
2.4751 |
| 1.7857 |
3.5892 |
| H8 |
2.1581 |
1.0876 |
2.6683 |
1.9978 |
2.5008 |
3.0538 |
1.7857 |
| 2.9153 |
| H9 |
1.9305 |
2.5908 |
0.9439 |
2.5166 |
2.8037 |
2.3323 |
3.5892 |
2.9153 |
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Maximum atom distance is 3.5892Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.925 |
|
C2 |
C1 |
O3 |
112.246 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.249 |
|
C1 |
C2 |
H8 |
111.432 |
|
C1 |
O3 |
H9 |
109.346 |
|
C2 |
C1 |
H5 |
108.799 |
|
C2 |
C1 |
H6 |
109.462 |
|
O3 |
C1 |
H5 |
107.031 |
|
O3 |
C1 |
H6 |
111.038 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.