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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=
B3PW91/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6831 |
0.5953 |
0.2909 |
|
-0.6542 |
0.6220 |
-0.3012 |
C2 |
-0.7100 |
0.5929 |
-0.2878 |
|
0.7231 |
0.5644 |
0.3115 |
O3 |
1.4439 |
-0.5325 |
-0.1898 |
|
-1.4661 |
-0.4827 |
0.1487 |
F4 |
-1.3549 |
-0.6226 |
0.1601 |
|
1.3356 |
-0.6688 |
-0.1334 |
H5 |
1.2268 |
1.4872 |
-0.0291 |
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-1.1739 |
1.5295 |
0.0149 |
H6 |
0.6270 |
0.5995 |
1.3886 |
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-0.5707 |
0.6350 |
-1.3971 |
H7 |
-1.3117 |
1.4375 |
0.0592 |
|
1.3627 |
1.3904 |
-0.0116 |
H8 |
-0.6882 |
0.5605 |
-1.3798 |
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0.6730 |
0.5221 |
1.4022 |
H9 |
0.9507 |
-1.3498 |
0.0208 |
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-0.9969 |
-1.3149 |
-0.0585 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5085 |
1.4429 |
2.3777 |
1.0925 |
1.0991 |
2.1776 |
2.1617 |
1.9819 |
C2 |
1.5085 |
| 2.4322 |
1.4470 |
2.1490 |
2.1443 |
1.0935 |
1.0927 |
2.5743 |
O3 |
1.4429 |
2.4322 |
| 2.8221 |
2.0377 |
2.1072 |
3.3965 |
2.6752 |
0.9776 |
F4 |
2.3777 |
1.4470 |
2.8221 |
| 3.3395 |
2.6326 |
2.0630 |
2.0531 |
2.4216 |
H5 |
1.0925 |
2.1490 |
2.0377 |
3.3395 |
| 1.7770 |
2.5405 |
2.5201 |
2.8508 |
H6 |
1.0991 |
2.1443 |
2.1072 |
2.6326 |
1.7770 |
| 2.4955 |
3.0652 |
2.4032 |
H7 |
2.1776 |
1.0935 |
3.3965 |
2.0630 |
2.5405 |
2.4955 |
| 1.7968 |
3.5901 |
H8 |
2.1617 |
1.0927 |
2.6752 |
2.0531 |
2.5201 |
3.0652 |
1.7968 |
| 2.8804 |
H9 |
1.9819 |
2.5743 |
0.9776 |
2.4216 |
2.8508 |
2.4032 |
3.5901 |
2.8804 |
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Maximum atom distance is 3.5901Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.108 |
|
C2 |
C1 |
O3 |
110.973 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.651 |
|
C1 |
C2 |
H8 |
111.408 |
C1 |
O3 |
H9 |
108.396 |
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C2 |
C1 |
H5 |
110.401 |
C2 |
C1 |
H6 |
109.635 |
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O3 |
C1 |
H5 |
106.143 |
O3 |
C1 |
H6 |
111.264 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.