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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3237 0.5955 2.2091   2.1836 0.4655 0.5955
H2 0.3237 0.5955 -2.2091   -2.2254 0.1807 0.5955
H3 -1.0416 1.3944 -1.3503   -1.2804 -1.1265 1.3944
H4 -1.0416 1.3944 1.3503   1.4146 -0.9524 1.3944
H5 0.6021 2.1232 1.3005   1.2590 0.6847 2.1232
H6 0.6021 2.1232 -1.3005   -1.3366 0.5170 2.1232
C7 0.0424 1.1659 -1.3009   -1.3009 -0.0415 1.1659
C8 0.0424 1.1659 1.3009   1.2955 0.1262 1.1659
H9 1.4581 0.0781 0.0000   -0.0940 1.4551 0.0781
C10 0.3754 0.3403 0.0000   -0.0242 0.3746 0.3403
C11 -0.4573 -1.0153 0.0000   0.0295 -0.4564 -1.0153
H12 -1.5830 -0.8309 0.0000   0.1020 -1.5798 -0.8309
O13 0.0424 -2.1767 0.0000   -0.0027 0.0423 -2.1767
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.4182 3.8951 1.8000 1.7992 3.8378 3.5672 1.1087 2.5366 2.2244 2.8434 3.2482 3.5559
H2 4.4182 1.8000 3.8951 3.8378 1.7992 1.1087 3.5672 2.5366 2.2244 2.8434 3.2482 3.5559
H3 3.8951 1.8000 2.7006 3.2031 1.7987 1.1089 2.8734 3.1312 2.2231 2.8234 2.6587 3.9688
H4 1.8000 3.8951 2.7006 1.7987 3.2031 2.8734 1.1089 3.1312 2.2231 2.8234 2.6587 3.9688
H5 1.7992 3.8378 3.2031 1.7987 2.6011 2.8280 1.1090 2.5704 2.2185 3.5587 3.8979 4.5271
H6 3.8378 1.7992 1.7987 3.2031 2.6011 1.1090 2.8280 2.5704 2.2185 3.5587 3.8979 4.5271
C7 3.5672 1.1087 1.1089 2.8734 2.8280 1.1090 2.6018 2.2090 1.5763 2.5884 2.8847 3.5868
C8 1.1087 3.5672 2.8734 1.1089 1.1090 2.8280 2.6018 2.2090 1.5763 2.5884 2.8847 3.5868
H9 2.5366 2.5366 3.1312 3.1312 2.5704 2.5704 2.2090 2.2090 1.1140 2.2055 3.1741 2.6624
C10 2.2244 2.2244 2.2231 2.2231 2.2185 2.2185 1.5763 1.5763 1.1140 1.5909 2.2819 2.5389
C11 2.8434 2.8434 2.8234 2.8234 3.5587 3.5587 2.5884 2.5884 2.2055 1.5909 1.1407 1.2644
H12 3.2482 3.2482 2.6587 2.6587 3.8979 3.8979 2.8847 2.8847 3.1741 2.2819 1.1407 2.1103
O13 3.5559 3.5559 3.9688 3.9688 4.5271 4.5271 3.5868 3.5868 2.6624 2.5389 1.2644 2.1103
Maximum atom distance is 4.5271Å 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 111.232 C7 C10 C11 109.616
C8 C10 C11 109.616 C10 C11 O13 125.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 H4 108.517 H1 C8 H5 108.441
H1 C8 C10 110.669 H2 C7 H3 108.517
H2 C7 H6 108.441 H2 C7 C10 110.669
H3 C7 H6 108.386 H3 C7 C10 110.560
H4 C8 H5 108.386 H4 C8 C10 110.560
H5 C8 C10 110.199 H6 C7 C10 110.199
C7 C10 H9 109.181 C8 C10 H9 109.181
H9 C10 C11 107.950 C10 C11 H12 112.261
H12 C11 O13 122.582

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