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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3234 0.5766 2.1903   2.1646 0.4654 0.5766
H2 0.3234 0.5766 -2.1903   -2.2068 0.1800 0.5766
H3 -1.0414 1.3491 -1.3418   -1.2711 -1.1266 1.3491
H4 -1.0414 1.3491 1.3418   1.4068 -0.9517 1.3491
H5 0.5762 2.0880 1.2788   1.2385 0.6583 2.0880
H6 0.5762 2.0880 -1.2788   -1.3136 0.4917 2.0880
C7 0.0374 1.1276 -1.2812   -1.2810 -0.0462 1.1276
C8 0.0374 1.1276 1.2812   1.2761 0.1208 1.1276
H9 1.4371 0.0425 0.0000   -0.0936 1.4340 0.0425
C10 0.3708 0.3206 0.0000   -0.0242 0.3700 0.3206
C11 -0.4300 -0.9810 0.0000   0.0280 -0.4291 -0.9810
H12 -1.5462 -0.8166 0.0000   0.1007 -1.5429 -0.8166
O13 0.0374 -2.1027 0.0000   -0.0024 0.0373 -2.1027
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.3807 3.8646 1.7831 1.7830 3.7925 3.5266 1.1009 2.5146 2.2058 2.7913 3.1991 3.4725
H2 4.3807 1.7831 3.8646 3.7925 1.7830 1.1009 3.5266 2.5146 2.2058 2.7913 3.1991 3.4725
H3 3.8646 1.7831 2.6836 3.1670 1.7795 1.1029 2.8449 3.1065 2.2028 2.7575 2.5972 3.8573
H4 1.7831 3.8646 2.6836 1.7795 3.1670 2.8449 1.1029 3.1065 2.2028 2.7575 2.5972 3.8573
H5 1.7830 3.7925 3.1670 1.7795 2.5575 2.7868 1.1012 2.5613 2.1912 3.4737 3.8179 4.4145
H6 3.7925 1.7830 1.7795 3.1670 2.5575 1.1012 2.7868 2.5613 2.1912 3.4737 3.8179 4.4145
C7 3.5266 1.1009 1.1029 2.8449 2.7868 1.1012 2.5625 2.1859 1.5505 2.5113 2.8159 3.4751
C8 1.1009 3.5266 2.8449 1.1029 1.1012 2.7868 2.5625 2.1859 1.5505 2.5113 2.8159 3.4751
H9 2.5146 2.5146 3.1065 3.1065 2.5613 2.5613 2.1859 2.1859 1.1019 2.1292 3.1045 2.5615
C10 2.2058 2.2058 2.2028 2.2028 2.1912 2.1912 1.5505 1.5505 1.1019 1.5282 2.2289 2.4461
C11 2.7913 2.7913 2.7575 2.7575 3.4737 3.4737 2.5113 2.5113 2.1292 1.5282 1.1282 1.2152
H12 3.1991 3.1991 2.5972 2.5972 3.8179 3.8179 2.8159 2.8159 3.1045 2.2289 1.1282 2.0401
O13 3.4725 3.4725 3.8573 3.8573 4.4145 4.4145 3.4751 3.4751 2.5615 2.4461 1.2152 2.0401
Maximum atom distance is 4.4145Å 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 111.449 C7 C10 C11 109.307
C8 C10 C11 109.307 C10 C11 O13 125.776
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 H4 108.015 H1 C8 H5 108.134
H1 C8 C10 111.469 H2 C7 H3 108.015
H2 C7 H6 108.134 H2 C7 C10 111.469
H3 C7 H6 107.673 H3 C7 C10 111.114
H4 C8 H5 107.673 H4 C8 C10 111.114
H5 C8 C10 110.296 H6 C7 C10 110.296
C7 C10 H9 109.841 C8 C10 H9 109.841
H9 C10 C11 106.987 C10 C11 H12 113.220
H12 C11 O13 121.004

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