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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=
wB97X-D/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6895 |
0.5797 |
0.2756 |
|
0.7016 |
0.5549 |
0.2954 |
| C2 |
-0.7193 |
0.5642 |
-0.2748 |
|
-0.6928 |
0.5894 |
-0.2894 |
| O3 |
1.4323 |
-0.5225 |
-0.1857 |
|
1.4181 |
-0.5698 |
-0.1532 |
| F4 |
-1.3378 |
-0.6052 |
0.1581 |
|
-1.3609 |
-0.5603 |
0.1221 |
| H5 |
1.2032 |
1.4849 |
-0.0622 |
|
1.2538 |
1.4436 |
-0.0250 |
| H6 |
0.6449 |
0.6096 |
1.3751 |
|
0.6309 |
0.5815 |
1.3937 |
| H7 |
-1.3016 |
1.4215 |
0.0801 |
|
-1.2545 |
1.4644 |
0.0555 |
| H8 |
-0.7062 |
0.5536 |
-1.3695 |
|
-0.6531 |
0.5832 |
-1.3835 |
| H9 |
0.9195 |
-1.3068 |
0.0342 |
|
0.8738 |
-1.3373 |
0.0500 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5125 |
1.4070 |
2.3511 |
1.0943 |
1.1008 |
2.1705 |
2.1575 |
1.9157 |
| C2 |
1.5125 |
| 2.4121 |
1.3920 |
2.1422 |
2.1413 |
1.0955 |
1.0948 |
2.5064 |
| O3 |
1.4070 |
2.4121 |
| 2.7926 |
2.0242 |
2.0828 |
3.3651 |
2.6707 |
0.9625 |
| F4 |
2.3511 |
1.3920 |
2.7926 |
| 3.2975 |
2.6244 |
2.0285 |
2.0187 |
2.3671 |
| H5 |
1.0943 |
2.1422 |
2.0242 |
3.2975 |
| 1.7731 |
2.5097 |
2.4944 |
2.8077 |
| H6 |
1.1008 |
2.1413 |
2.0828 |
2.6244 |
1.7731 |
| 2.4749 |
3.0596 |
2.3550 |
| H7 |
2.1705 |
1.0955 |
3.3651 |
2.0285 |
2.5097 |
2.4749 |
| 1.7913 |
3.5184 |
| H8 |
2.1575 |
1.0948 |
2.6707 |
2.0187 |
2.4944 |
3.0596 |
1.7913 |
| 2.8416 |
| H9 |
1.9157 |
2.5064 |
0.9625 |
2.3671 |
2.8077 |
2.3550 |
3.5184 |
2.8416 |
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Maximum atom distance is 3.5184Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.016 |
|
C2 |
C1 |
O3 |
111.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.669 |
|
C1 |
C2 |
H8 |
110.662 |
|
C1 |
O3 |
H9 |
106.387 |
|
C2 |
C1 |
H5 |
109.477 |
|
C2 |
C1 |
H6 |
109.025 |
|
O3 |
C1 |
H5 |
107.392 |
|
O3 |
C1 |
H6 |
111.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.