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Geometry for (Ethanol) 1A' CS

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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1815 -0.3920 0.0000   -1.2179 0.2575 0.0000
C2 0.0000 0.5839 0.0000   0.0653 -0.5802 0.0000
O3 -1.2014 -0.2601 0.0000   1.1648 0.3928 0.0000
H4 -1.9898 0.3665 0.0000   2.0184 -0.1417 0.0000
H5 2.1403 0.1533 0.0000   -2.1097 -0.3917 0.0000
H6 1.1251 -1.0342 0.8943   -1.2337 0.9019 0.8943
H7 1.1251 -1.0342 -0.8943   -1.2337 0.9019 -0.8943
H8 0.0610 1.2391 0.8971   0.0780 -1.2381 0.8971
H9 0.0610 1.2391 -0.8971   0.0780 -1.2381 -0.8971
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5324 2.3866 3.2608 1.1030 1.1025 1.1025 2.1727 2.1727
C2 1.5324 1.4682 2.0017 2.1832 2.1643 2.1643 1.1125 1.1125
O3 2.3866 1.4682 1.0071 3.3672 2.6100 2.6100 2.1554 2.1554
H4 3.2608 2.0017 1.0071 4.1356 3.5306 3.5306 2.4025 2.4025
H5 1.1030 2.1832 3.3672 4.1356 1.8001 1.8001 2.5114 2.5114
H6 1.1025 2.1643 2.6100 3.5306 1.8001 1.7887 2.5101 3.0838
H7 1.1025 2.1643 2.6100 3.5306 1.8001 1.7887 3.0838 2.5101
H8 2.1727 1.1125 2.1554 2.4025 2.5114 2.5101 3.0838 1.7942
H9 2.1727 1.1125 2.1554 2.4025 2.5114 3.0838 2.5101 1.7942
Maximum atom distance is 4.1356Å 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 105.357
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.439 C1 C2 H9 109.439
C2 C1 H5 110.814 C2 C1 H6 109.364
C2 C1 H7 109.364 C2 O3 H4 106.438
O3 C2 H8 112.541 O3 C2 H9 112.541
H5 C1 H6 109.414 H5 C1 H7 109.414
H6 C1 H7 108.430 H8 C2 H9 107.480

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