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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=
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6860 |
0.5902 |
0.2808 |
|
0.6985 |
0.5653 |
0.3007 |
| C2 |
-0.7145 |
0.5773 |
-0.2792 |
|
-0.6871 |
0.6025 |
-0.2942 |
| O3 |
1.4207 |
-0.5317 |
-0.1892 |
|
1.4060 |
-0.5792 |
-0.1562 |
| F4 |
-1.3247 |
-0.6124 |
0.1600 |
|
-1.3484 |
-0.5673 |
0.1239 |
| H5 |
1.2220 |
1.4824 |
-0.0538 |
|
1.2728 |
1.4400 |
-0.0160 |
| H6 |
0.6367 |
0.6081 |
1.3786 |
|
0.6222 |
0.5805 |
1.3970 |
| H7 |
-1.3148 |
1.4214 |
0.0738 |
|
-1.2670 |
1.4652 |
0.0478 |
| H8 |
-0.6976 |
0.5573 |
-1.3717 |
|
-0.6434 |
0.5863 |
-1.3860 |
| H9 |
0.8810 |
-1.3094 |
0.0375 |
|
0.8346 |
-1.3389 |
0.0531 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5084 |
1.4210 |
2.3460 |
1.0932 |
1.0991 |
2.1764 |
2.1555 |
1.9250 |
| C2 |
1.5084 |
| 2.4077 |
1.4073 |
2.1494 |
2.1389 |
1.0942 |
1.0928 |
2.4911 |
| O3 |
1.4210 |
2.4077 |
| 2.7686 |
2.0285 |
2.0909 |
3.3714 |
2.6592 |
0.9733 |
| F4 |
2.3460 |
1.4073 |
2.7686 |
| 3.3044 |
2.6118 |
2.0356 |
2.0267 |
2.3164 |
| H5 |
1.0932 |
2.1494 |
2.0285 |
3.3044 |
| 1.7772 |
2.5406 |
2.5055 |
2.8140 |
| H6 |
1.0991 |
2.1389 |
2.0909 |
2.6118 |
1.7772 |
| 2.4843 |
3.0573 |
2.3526 |
| H7 |
2.1764 |
1.0942 |
3.3714 |
2.0356 |
2.5406 |
2.4843 |
| 1.7936 |
3.5042 |
| H8 |
2.1555 |
1.0928 |
2.6592 |
2.0267 |
2.5055 |
3.0573 |
1.7936 |
| 2.8217 |
| H9 |
1.9250 |
2.4911 |
0.9733 |
2.3164 |
2.8140 |
2.3526 |
3.5042 |
2.8217 |
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Maximum atom distance is 3.5042Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.094 |
|
C2 |
C1 |
O3 |
110.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.517 |
|
C1 |
C2 |
H8 |
110.914 |
|
C1 |
O3 |
H9 |
105.495 |
|
C2 |
C1 |
H5 |
110.400 |
|
C2 |
C1 |
H6 |
109.228 |
|
O3 |
C1 |
H5 |
106.840 |
|
O3 |
C1 |
H6 |
111.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.