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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1633 -0.4175 0.0000   -1.2014 0.2904 0.0000
C2 0.0000 0.5579 0.0000   0.0598 -0.5547 0.0000
O3 -1.1905 -0.2076 0.0000   1.1614 0.3341 0.0000
H4 -1.9306 0.3980 0.0000   1.9622 -0.1886 0.0000
H5 2.1149 0.1196 0.0000   -2.0898 -0.3457 0.0000
H6 1.1203 -1.0555 0.8854   -1.2270 0.9292 0.8854
H7 1.1203 -1.0555 -0.8854   -1.2270 0.9292 -0.8854
H8 0.0596 1.2060 0.8855   0.0701 -1.2054 0.8855
H9 0.0596 1.2060 -0.8855   0.0701 -1.2054 -0.8855
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5181 2.3632 3.1996 1.0927 1.0921 1.0921 2.1536 2.1536
C2 1.5181 1.4153 1.9372 2.1598 2.1545 2.1545 1.0989 1.0989
O3 2.3632 1.4153 0.9563 3.3215 2.6158 2.6158 2.0845 2.0845
H4 3.1996 1.9372 0.9563 4.0551 3.4935 3.4935 2.3233 2.3233
H5 1.0927 2.1598 3.3215 4.0551 1.7759 1.7759 2.4877 2.4877
H6 1.0921 2.1545 2.6158 3.4935 1.7759 1.7707 2.4979 3.0619
H7 1.0921 2.1545 2.6158 3.4935 1.7759 1.7707 3.0619 2.4979
H8 2.1536 1.0989 2.0845 2.3233 2.4877 2.4979 3.0619 1.7710
H9 2.1536 1.0989 2.0845 2.3233 2.4877 3.0619 2.4979 1.7710
Maximum atom distance is 4.0551Å 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 107.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.716 C1 C2 H9 109.716
C2 C1 H5 110.578 C2 C1 H6 110.188
C2 C1 H7 110.188 C2 O3 H4 107.970
O3 C2 H8 111.382 O3 C2 H9 111.382
H5 C1 H6 108.753 H5 C1 H7 108.753
H6 C1 H7 108.326 H8 C2 H9 107.367

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