return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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   -0.6455 0.5973 1.3693
H7 -1.3048 1.4167 0.0661   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   -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
Maximum atom distance is 3.5371Å between atoms H7 and H9.
picture of 2-fluoroethanol
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 C2 C1 H5 109.832
C2 C1 H6 109.126 O3 C1 H5 107.003
O3 C1 H6 111.434

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.