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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=
HSEh1PBE/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6837 |
0.5769 |
0.2793 |
|
-0.6695 |
0.5979 |
0.2693 |
C2 |
-0.7133 |
0.5631 |
-0.2786 |
|
0.7396 |
0.5402 |
-0.2544 |
O3 |
1.4353 |
-0.5165 |
-0.1873 |
|
-1.4477 |
-0.4626 |
-0.2284 |
F4 |
-1.3428 |
-0.6021 |
0.1584 |
|
1.3162 |
-0.6516 |
0.1840 |
H5 |
1.2032 |
1.4831 |
-0.0437 |
|
-1.1482 |
1.5257 |
-0.0555 |
H6 |
0.6329 |
0.5901 |
1.3783 |
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-0.6455 |
0.5973 |
1.3693 |
H7 |
-1.3048 |
1.4167 |
0.0661 |
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1.3524 |
1.3682 |
0.1148 |
H8 |
-0.6964 |
0.5332 |
-1.3715 |
|
0.7489 |
0.5229 |
-1.3477 |
H9 |
0.9454 |
-1.3122 |
0.0396 |
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-0.9922 |
-1.2778 |
0.0009 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5044 |
1.4064 |
2.3477 |
1.0933 |
1.1002 |
2.1691 |
2.1522 |
1.9221 |
C2 |
1.5044 |
| 2.4063 |
1.3947 |
2.1388 |
2.1350 |
1.0943 |
1.0934 |
2.5237 |
O3 |
1.4064 |
2.4063 |
| 2.8009 |
2.0181 |
2.0783 |
3.3630 |
2.6549 |
0.9616 |
F4 |
2.3477 |
1.3947 |
2.8009 |
| 3.2972 |
2.6102 |
2.0213 |
2.0118 |
2.3988 |
H5 |
1.0933 |
2.1388 |
2.0181 |
3.2972 |
| 1.7733 |
2.5113 |
2.5049 |
2.8083 |
H6 |
1.1002 |
2.1350 |
2.0783 |
2.6102 |
1.7733 |
| 2.4819 |
3.0548 |
2.3470 |
H7 |
2.1691 |
1.0943 |
3.3630 |
2.0213 |
2.5113 |
2.4819 |
| 1.7938 |
3.5371 |
H8 |
2.1522 |
1.0934 |
2.6549 |
2.0118 |
2.5049 |
3.0548 |
1.7938 |
| 2.8447 |
H9 |
1.9221 |
2.5237 |
0.9616 |
2.3988 |
2.8083 |
2.3470 |
3.5371 |
2.8447 |
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Maximum atom distance is 3.5371Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.096 |
|
C2 |
C1 |
O3 |
111.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.213 |
|
C1 |
C2 |
H8 |
110.895 |
C1 |
O3 |
H9 |
107.023 |
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C2 |
C1 |
H5 |
109.832 |
C2 |
C1 |
H6 |
109.126 |
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O3 |
C1 |
H5 |
107.003 |
O3 |
C1 |
H6 |
111.434 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.