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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=
MP3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6815 |
0.5728 |
0.2839 |
|
0.6934 |
0.5483 |
0.3029 |
| C2 |
-0.7182 |
0.5521 |
-0.2818 |
|
-0.6919 |
0.5772 |
-0.2968 |
| O3 |
1.4607 |
-0.5068 |
-0.1883 |
|
1.4469 |
-0.5555 |
-0.1547 |
| F4 |
-1.3646 |
-0.5980 |
0.1568 |
|
-1.3875 |
-0.5517 |
0.1209 |
| H5 |
1.1781 |
1.4877 |
-0.0374 |
|
1.2285 |
1.4469 |
-0.0024 |
| H6 |
0.6269 |
0.5770 |
1.3768 |
|
0.6122 |
0.5506 |
1.3941 |
| H7 |
-1.2929 |
1.4134 |
0.0590 |
|
-1.2452 |
1.4564 |
0.0334 |
| H8 |
-0.6959 |
0.5200 |
-1.3703 |
|
-0.6440 |
0.5480 |
-1.3846 |
| H9 |
0.9989 |
-1.3114 |
0.0542 |
|
0.9522 |
-1.3448 |
0.0730 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5098 |
1.4126 |
2.3608 |
1.0895 |
1.0943 |
2.1577 |
2.1532 |
1.9245 |
| C2 |
1.5098 |
| 2.4244 |
1.3903 |
2.1286 |
2.1355 |
1.0901 |
1.0892 |
2.5561 |
| O3 |
1.4126 |
2.4244 |
| 2.8478 |
2.0200 |
2.0783 |
3.3661 |
2.6650 |
0.9589 |
| F4 |
2.3608 |
1.3903 |
2.8478 |
| 3.2944 |
2.6144 |
2.0151 |
2.0072 |
2.4709 |
| H5 |
1.0895 |
2.1286 |
2.0200 |
3.2944 |
| 1.7701 |
2.4740 |
2.4950 |
2.8063 |
| H6 |
1.0943 |
2.1355 |
2.0783 |
2.6144 |
1.7701 |
| 2.4742 |
3.0495 |
2.3353 |
| H7 |
2.1577 |
1.0901 |
3.3661 |
2.0151 |
2.4740 |
2.4742 |
| 1.7882 |
3.5605 |
| H8 |
2.1532 |
1.0892 |
2.6650 |
2.0072 |
2.4950 |
3.0495 |
1.7882 |
| 2.8732 |
| H9 |
1.9245 |
2.5561 |
0.9589 |
2.4709 |
2.8063 |
2.3353 |
3.5605 |
2.8732 |
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Maximum atom distance is 3.5605Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.915 |
|
C2 |
C1 |
O3 |
112.069 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.155 |
|
C1 |
C2 |
H8 |
110.845 |
|
C1 |
O3 |
H9 |
106.921 |
|
C2 |
C1 |
H5 |
108.877 |
|
C2 |
C1 |
H6 |
109.145 |
|
O3 |
C1 |
H5 |
106.964 |
|
O3 |
C1 |
H6 |
111.365 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.