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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=
CCSD(T)=FULL/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6794 |
0.5757 |
0.2846 |
|
-0.6653 |
0.5967 |
0.2743 |
| C2 |
-0.7168 |
0.5560 |
-0.2823 |
|
0.7429 |
0.5329 |
-0.2585 |
| O3 |
1.4497 |
-0.5082 |
-0.1902 |
|
-1.4616 |
-0.4540 |
-0.2313 |
| F4 |
-1.3532 |
-0.6011 |
0.1578 |
|
1.3267 |
-0.6508 |
0.1841 |
| H5 |
1.1841 |
1.4887 |
-0.0352 |
|
-1.1292 |
1.5304 |
-0.0474 |
| H6 |
0.6270 |
0.5769 |
1.3790 |
|
-0.6402 |
0.5847 |
1.3696 |
| H7 |
-1.3000 |
1.4122 |
0.0617 |
|
1.3474 |
1.3640 |
0.1094 |
| H8 |
-0.6969 |
0.5240 |
-1.3722 |
|
0.7490 |
0.5129 |
-1.3488 |
| H9 |
0.9923 |
-1.3165 |
0.0546 |
|
-1.0395 |
-1.2806 |
0.0155 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5070 |
1.4120 |
2.3521 |
1.0911 |
1.0957 |
2.1603 |
2.1545 |
1.9317 |
| C2 |
1.5070 |
| 2.4155 |
1.3920 |
2.1318 |
2.1369 |
1.0915 |
1.0906 |
2.5575 |
| O3 |
1.4120 |
2.4155 |
| 2.8259 |
2.0204 |
2.0776 |
3.3633 |
2.6591 |
0.9604 |
| F4 |
2.3521 |
1.3920 |
2.8259 |
| 3.2928 |
2.6077 |
2.0163 |
2.0094 |
2.4544 |
| H5 |
1.0911 |
2.1318 |
2.0204 |
3.2928 |
| 1.7725 |
2.4872 |
2.5014 |
2.8132 |
| H6 |
1.0957 |
2.1369 |
2.0776 |
2.6077 |
1.7725 |
| 2.4791 |
3.0537 |
2.3393 |
| H7 |
2.1603 |
1.0915 |
3.3633 |
2.0163 |
2.4872 |
2.4791 |
| 1.7913 |
3.5637 |
| H8 |
2.1545 |
1.0906 |
2.6591 |
2.0094 |
2.5014 |
3.0537 |
1.7913 |
| 2.8769 |
| H9 |
1.9317 |
2.5575 |
0.9604 |
2.4544 |
2.8132 |
2.3393 |
3.5637 |
2.8769 |
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Maximum atom distance is 3.5637Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.392 |
|
C2 |
C1 |
O3 |
111.647 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.475 |
|
C1 |
C2 |
H8 |
111.064 |
|
C1 |
O3 |
H9 |
107.495 |
|
C2 |
C1 |
H5 |
109.228 |
|
C2 |
C1 |
H6 |
109.357 |
|
O3 |
C1 |
H5 |
106.945 |
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O3 |
C1 |
H6 |
111.268 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.