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Geometry for CH3CH2OH (Ethanol) 1A' CS

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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1762 -0.4006 0.0000   1.2118 -0.2747 0.0000
C2 0.0000 0.5544 0.0000   -0.0583 0.5513 0.0000
O3 -1.2005 -0.2218 0.0000   -1.1705 -0.3469 0.0000
H4 -1.9560 0.3749 0.0000   -1.9846 0.1671 0.0000
H5 2.1173 0.1536 0.0000   2.0894 0.3754 0.0000
H6 1.1511 -1.0393 0.8846   1.2540 -0.9125 0.8846
H7 1.1511 -1.0393 -0.8846   1.2540 -0.9125 -0.8846
H8 0.0414 1.2010 0.8863   -0.0851 1.1987 0.8863
H9 0.0414 1.2010 -0.8863   -0.0851 1.1987 -0.8863
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5151 2.3834 3.2268 1.0921 1.0913 1.0913 2.1537 2.1537
C2 1.5151 1.4296 1.9642 2.1549 2.1558 2.1558 1.0979 1.0979
O3 2.3834 1.4296 0.9628 3.3390 2.6421 2.6421 2.0862 2.0862
H4 3.2268 1.9642 0.9628 4.0793 3.5265 3.5265 2.3362 2.3362
H5 1.0921 2.1549 3.3390 4.0793 1.7717 1.7717 2.4883 2.4883
H6 1.0913 2.1558 2.6421 3.5265 1.7717 1.7691 2.5001 3.0637
H7 1.0913 2.1558 2.6421 3.5265 1.7717 1.7691 3.0637 2.5001
H8 2.1537 1.0979 2.0862 2.3362 2.4883 2.5001 3.0637 1.7725
H9 2.1537 1.0979 2.0862 2.3362 2.4883 3.0637 2.5001 1.7725
Maximum atom distance is 4.0793Å 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 108.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.996 C1 C2 H9 109.996
C2 C1 H5 110.430 C2 C1 H6 110.549
C2 C1 H7 110.549 C2 O3 H4 108.811
O3 C2 H8 110.579 O3 C2 H9 110.579
H5 C1 H6 108.472 H5 C1 H7 108.472
H6 C1 H7 108.296 H8 C2 H9 107.658

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