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

PBE1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1624 -0.4140 0.0000   -1.2009 0.2835 0.0000
C2 0.0000 0.5510 0.0000   0.0607 -0.5477 0.0000
O3 -1.1914 -0.2071 0.0000   1.1614 0.3370 0.0000
H4 -1.9314 0.4106 0.0000   1.9648 -0.1955 0.0000
H5 2.1216 0.1252 0.0000   -2.0949 -0.3580 0.0000
H6 1.1236 -1.0600 0.8902   -1.2335 0.9299 0.8902
H7 1.1236 -1.0600 -0.8902   -1.2335 0.9299 -0.8902
H8 0.0599 1.2091 0.8910   0.0736 -1.2084 0.8910
H9 0.0599 1.2091 -0.8910   0.0736 -1.2084 -0.8910
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5108 2.3629 3.2018 1.1004 1.1006 1.1006 2.1550 2.1550
C2 1.5108 1.4122 1.9365 2.1639 2.1565 2.1565 1.1093 1.1093
O3 2.3629 1.4122 0.9639 3.3297 2.6228 2.6228 2.0893 2.0893
H4 3.2018 1.9365 0.9639 4.0630 3.5054 3.5054 2.3231 2.3231
H5 1.1004 2.1639 3.3297 4.0630 1.7869 1.7869 2.4939 2.4939
H6 1.1006 2.1565 2.6228 3.5054 1.7869 1.7803 2.5061 3.0746
H7 1.1006 2.1565 2.6228 3.5054 1.7869 1.7803 3.0746 2.5061
H8 2.1550 1.1093 2.0893 2.3231 2.4939 2.5061 3.0746 1.7820
H9 2.1550 1.1093 2.0893 2.3231 2.4939 3.0746 2.5061 1.7820
Maximum atom distance is 4.0630Å 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 107.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.718 C1 C2 H9 109.718
C2 C1 H5 110.962 C2 C1 H6 110.354
C2 C1 H7 110.354 C2 O3 H4 107.677
O3 C2 H8 111.347 O3 C2 H9 111.347
H5 C1 H6 108.564 H5 C1 H7 108.564
H6 C1 H7 107.960 H8 C2 H9 106.878

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