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=

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6811 0.5680 0.2816   0.6934 0.5428 0.3007
C2 -0.7193 0.5499 -0.2787   -0.6924 0.5758 -0.2941
O3 1.4547 -0.4993 -0.1903   1.4405 -0.5496 -0.1564
F4 -1.3621 -0.5975 0.1558   -1.3857 -0.5496 0.1196
H5 1.1747 1.4852 -0.0369   1.2267 1.4430 -0.0018
H6 0.6364 0.5675 1.3737   0.6217 0.5402 1.3913
H7 -1.2961 1.4037 0.0729   -1.2473 1.4483 0.0466
H8 -0.7121 0.5220 -1.3659   -0.6592 0.5512 -1.3809
H9 1.0483 -1.3141 0.0585   0.9997 -1.3503 0.0790
Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C1 1.5085 1.4001 2.3557 1.0892 1.0930 2.1566 2.1581 1.9305
C2 1.5085 2.4156 1.3851 2.1262 2.1375 1.0887 1.0876 2.5908
O3 1.4001 2.4156 2.8397 2.0099 2.0624 3.3552 2.6683 0.9439
F4 2.3557 1.3851 2.8397 3.2879 2.6144 2.0040 1.9978 2.5166
H5 1.0892 2.1262 2.0099 3.2879 1.7669 2.4746 2.5008 2.8037
H6 1.0930 2.1375 2.0624 2.6144 1.7669 2.4751 3.0538 2.3323
H7 2.1566 1.0887 3.3552 2.0040 2.4746 2.4751 1.7857 3.5892
H8 2.1581 1.0876 2.6683 1.9978 2.5008 3.0538 1.7857 2.9153
H9 1.9305 2.5908 0.9439 2.5166 2.8037 2.3323 3.5892 2.9153
Maximum atom distance is 3.5892Å 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 108.925 C2 C1 O3 112.246
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.249 C1 C2 H8 111.432
C1 O3 H9 109.346 C2 C1 H5 108.799
C2 C1 H6 109.462 O3 C1 H5 107.031
O3 C1 H6 111.038

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