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Geometry for CH3CH2OH (Ethanol) 1A' CS

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

PBEPBEultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1804 -0.3992 0.0000   -1.2151 0.2760 0.0000
C2 0.0000 0.5581 0.0000   0.0572 -0.5552 0.0000
O3 -1.2046 -0.2290 0.0000   1.1747 0.3513 0.0000
H4 -1.9638 0.3789 0.0000   1.9923 -0.1756 0.0000
H5 2.1314 0.1654 0.0000   -2.1032 -0.3830 0.0000
H6 1.1562 -1.0459 0.8963   -1.2573 0.9218 0.8963
H7 1.1562 -1.0459 -0.8963   -1.2573 0.9218 -0.8963
H8 0.0372 1.2130 0.8989   0.0873 -1.2104 0.8989
H9 0.0372 1.2130 -0.8989   0.0873 -1.2104 -0.8989
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8 H9
C1 1.5197 2.3910 3.2390 1.1060 1.1056 1.1056 2.1711 2.1711
C2 1.5197 1.4389 1.9720 2.1673 2.1709 2.1709 1.1127 1.1127
O3 2.3910 1.4389 0.9726 3.3592 2.6540 2.6540 2.1046 2.1046
H4 3.2390 1.9720 0.9726 4.1008 3.5451 3.5451 2.3469 2.3469
H5 1.1060 2.1673 3.3592 4.1008 1.7949 1.7949 2.5082 2.5082
H6 1.1056 2.1709 2.6540 3.5451 1.7949 1.7927 2.5208 3.0947
H7 1.1056 2.1709 2.6540 3.5451 1.7949 1.7927 3.0947 2.5208
H8 2.1711 1.1127 2.1046 2.3469 2.5082 2.5208 3.0947 1.7977
H9 2.1711 1.1127 2.1046 2.3469 2.5082 3.0947 2.5208 1.7977
Maximum atom distance is 4.1008Å 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 107.796
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.164 C1 C2 H9 110.164
C2 C1 H5 110.265 C2 C1 H6 110.578
C2 C1 H7 110.578 C2 O3 H4 108.153
O3 C2 H8 110.483 O3 C2 H9 110.483
H5 C1 H6 108.505 H5 C1 H7 108.505
H6 C1 H7 108.340 H8 C2 H9 107.762

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