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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6754 |
0.5787 |
0.3050 |
|
-0.6613 |
0.6004 |
0.2940 |
| C2 |
-0.7125 |
0.5726 |
-0.3003 |
|
0.7404 |
0.5487 |
-0.2764 |
| O3 |
1.4735 |
-0.4999 |
-0.1960 |
|
-1.4853 |
-0.4433 |
-0.2380 |
| F4 |
-1.3890 |
-0.6100 |
0.1618 |
|
1.3612 |
-0.6623 |
0.1901 |
| H5 |
1.1918 |
1.4835 |
0.0250 |
|
-1.1369 |
1.5262 |
0.0106 |
| H6 |
0.6061 |
0.5364 |
1.3854 |
|
-0.6210 |
0.5452 |
1.3753 |
| H7 |
-1.3054 |
1.4142 |
0.0217 |
|
1.3554 |
1.3648 |
0.0691 |
| H8 |
-0.6834 |
0.5061 |
-1.3755 |
|
0.7362 |
0.4936 |
-1.3526 |
| H9 |
1.1267 |
-1.3595 |
0.0277 |
|
-1.1761 |
-1.3172 |
-0.0147 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5141 |
1.4322 |
2.3865 |
1.0787 |
1.0835 |
2.1684 |
2.1623 |
2.0093 |
| C2 |
1.5141 |
| 2.4370 |
1.4386 |
2.1359 |
2.1405 |
1.0787 |
1.0776 |
2.6875 |
| O3 |
1.4322 |
2.4370 |
| 2.8868 |
2.0154 |
2.0801 |
3.3813 |
2.6562 |
0.9535 |
| F4 |
2.3865 |
1.4386 |
2.8868 |
| 3.3260 |
2.6061 |
2.0307 |
2.0265 |
2.6284 |
| H5 |
1.0787 |
2.1359 |
2.0154 |
3.3260 |
| 1.7581 |
2.4982 |
2.5363 |
2.8437 |
| H6 |
1.0835 |
2.1405 |
2.0801 |
2.6061 |
1.7581 |
| 2.5069 |
3.0474 |
2.3893 |
| H7 |
2.1684 |
1.0787 |
3.3813 |
2.0307 |
2.4982 |
2.5069 |
| 1.7787 |
3.6890 |
| H8 |
2.1623 |
1.0776 |
2.6562 |
2.0265 |
2.5363 |
3.0474 |
1.7787 |
| 2.9540 |
| H9 |
2.0093 |
2.6875 |
0.9535 |
2.6284 |
2.8437 |
2.3893 |
3.6890 |
2.9540 |
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Maximum atom distance is 3.6890Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.820 |
|
C2 |
C1 |
O3 |
111.582 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.416 |
|
C1 |
C2 |
H8 |
111.989 |
|
C1 |
O3 |
H9 |
113.221 |
|
C2 |
C1 |
H5 |
109.781 |
|
C2 |
C1 |
H6 |
109.867 |
|
O3 |
C1 |
H5 |
105.911 |
|
O3 |
C1 |
H6 |
110.792 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.