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 CH3CH2OH (Ethanol) 1A' CS

1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1908 -0.3948 0.0000   -1.2230 0.2794 0.0000
C2 0.0000 0.5638 0.0000   0.0538 -0.5612 0.0000
O3 -1.2125 -0.2380 0.0000   1.1843 0.3525 0.0000
H4 -1.9788 0.3639 0.0000   2.0045 -0.1736 0.0000
H5 2.1382 0.1761 0.0000   -2.1116 -0.3792 0.0000
H6 1.1703 -1.0407 0.8966   -1.2642 0.9244 0.8966
H7 1.1703 -1.0407 -0.8966   -1.2642 0.9244 -0.8966
H8 0.0275 1.2154 0.8995   0.0885 -1.2125 0.8995
H9 0.0275 1.2154 -0.8995   0.0885 -1.2125 -0.8995
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5287 2.4084 3.2591 1.1061 1.1052 1.1052 2.1806 2.1806
C2 1.5287 1.4536 1.9889 2.1730 2.1790 2.1790 1.1110 1.1110
O3 2.4084 1.4536 0.9745 3.3761 2.6694 2.6694 2.1116 2.1116
H4 3.2591 1.9889 0.9745 4.1213 3.5628 3.5628 2.3579 2.3579
H5 1.1061 2.1730 3.3761 4.1213 1.7948 1.7948 2.5187 2.5187
H6 1.1052 2.1790 2.6694 3.5628 1.7948 1.7932 2.5290 3.1019
H7 1.1052 2.1790 2.6694 3.5628 1.7948 1.7932 3.1019 2.5290
H8 2.1806 1.1110 2.1116 2.3579 2.5187 2.5290 3.1019 1.7989
H9 2.1806 1.1110 2.1116 2.3579 2.5187 3.1019 2.5290 1.7989
Maximum atom distance is 4.1213Å between atoms H4 and H5.
picture of Ethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 107.690
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.394 C1 C2 H9 110.394
C2 C1 H5 110.092 C2 C1 H6 110.612
C2 C1 H7 110.612 C2 O3 H4 108.377
O3 C2 H8 110.131 O3 C2 H9 110.131
H5 C1 H6 108.512 H5 C1 H7 108.512
H6 C1 H7 108.436 H8 C2 H9 108.109

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