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Geometry for CHOCH(CH3)CH3 (Propanal, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 INChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N

HF/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.2396 0.5596 2.1747   -0.5508 2.1747 0.2592
H2 -0.2396 0.5596 -2.1747   -0.5508 -2.1747 0.2592
H3 -1.6908 0.0342 -1.3266   -1.2866 -1.3266 -1.0976
H4 -1.6908 0.0342 1.3266   -1.2866 1.3266 -1.0976
H5 -1.2129 1.7238 1.2879   -2.0517 1.2879 0.4828
H6 -1.2129 1.7238 -1.2879   -2.0517 -1.2879 0.4828
C7 -0.8357 0.7056 -1.2785   -1.0933 -1.2785 -0.0277
C8 -0.8357 0.7056 1.2785   -1.0933 1.2785 -0.0277
H9 0.8637 1.1145 0.0000   -0.0947 0.0000 1.4068
C10 0.0000 0.4587 0.0000   -0.3047 0.0000 0.3428
C11 0.5214 -0.9659 0.0000   1.0313 0.0000 -0.3757
H12 -0.2353 -1.7561 0.0000   0.9907 0.0000 -1.4690
O13 1.7097 -1.2682 0.0000   2.1204 0.0000 0.1878
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.3494 3.8264 1.7611 1.7576 3.7805 3.5073 1.0862 2.5009 2.1902 2.7633 3.1768 3.4452
H2 4.3494 1.7611 3.8264 3.7805 1.7576 1.0862 3.5073 2.5009 2.1902 2.7633 3.1768 3.4452
H3 3.8264 1.7611 2.6532 3.1494 1.7563 1.0883 2.8228 3.0745 2.1906 2.7665 2.6615 3.8755
H4 1.7611 3.8264 2.6532 1.7563 3.1494 2.8228 1.0883 3.0745 2.1906 2.7665 2.6615 3.8755
H5 1.7576 3.7805 3.1494 1.7563 2.5758 2.7866 1.0859 2.5184 2.1750 3.4498 3.8372 4.3763
H6 3.7805 1.7576 1.7563 3.1494 2.5758 1.0859 2.7866 2.5184 2.1750 3.4498 3.8372 4.3763
C7 3.5073 1.0862 1.0883 2.8228 2.7866 1.0859 2.5569 2.1656 1.5472 2.5040 2.8381 3.4654
C8 1.0862 3.5073 2.8228 1.0883 1.0859 2.7866 2.5569 2.1656 1.5472 2.5040 2.8381 3.4654
H9 2.5009 2.5009 3.0745 3.0745 2.5184 2.5184 2.1656 2.1656 1.0845 2.1084 3.0738 2.5284
C10 2.1902 2.1902 2.1906 2.1906 2.1750 2.1750 1.5472 1.5472 1.0845 1.5170 2.2272 2.4300
C11 2.7633 2.7633 2.7665 2.7665 3.4498 3.4498 2.5040 2.5040 2.1084 1.5170 1.0940 1.2262
H12 3.1768 3.1768 2.6615 2.6615 3.8372 3.8372 2.8381 2.8381 3.0738 2.2272 1.0940 2.0052
O13 3.4452 3.4452 3.8755 3.8755 4.3763 4.3763 3.4654 3.4654 2.5284 2.4300 1.2262 2.0052
Maximum atom distance is 4.3763Å between atoms H5 and O13.
picture of Propanal, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C10 C8 111.445 C7 C10 C11 109.602
C8 C10 C11 109.602 C10 C11 O13 124.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 H4 108.171 H1 C8 H5 108.029
H1 C8 C10 111.342 H2 C7 H3 108.171
H2 C7 H6 108.029 H2 C7 C10 111.342
H3 C7 H6 107.762 H3 C7 C10 111.253
H4 C8 H5 107.762 H4 C8 C10 111.253
H5 C8 C10 110.150 H6 C7 C10 110.150
C7 C10 H9 109.491 C8 C10 H9 109.491
H9 C10 C11 107.109 C10 C11 H12 116.142
H12 C11 O13 119.487

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