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Geometry for CH3CH2CHO (Propanal) 1A' CS

1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N

wB97X-D/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4489 0.4499 0.0000   -1.3955 0.5953 0.0000
C2 0.0000 0.9160 0.0000   -0.5931 -0.6980 0.0000
C3 -0.9978 -0.2140 0.0000   0.8990 -0.4830 0.0000
O4 -0.7051 -1.3856 0.0000   1.4345 0.5993 0.0000
H5 2.1310 1.3036 0.0000   -2.4680 0.3865 0.0000
H6 1.6592 -0.1618 0.8803   -1.1596 1.1977 0.8803
H7 1.6592 -0.1618 -0.8803   -1.1596 1.1977 -0.8803
H8 -0.2252 1.5463 0.8717   -0.8297 -1.3241 0.8717
H9 -0.2252 1.5463 -0.8717   -0.8297 -1.3241 -0.8717
H10 -2.0646 0.1012 0.0000   1.5078 -1.4140 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5220 2.5352 2.8300 1.0927 1.0924 1.0924 2.1827 2.1827 3.5308
C2 1.5220 1.5075 2.4071 2.1659 2.1655 2.1655 1.0990 1.0990 2.2196
C3 2.5352 1.5075 1.2076 3.4774 2.7996 2.7996 2.1108 2.1108 1.1124
O4 2.8300 2.4071 1.2076 3.9083 2.8041 2.8041 3.0961 3.0961 2.0147
H5 1.0927 2.1659 3.4774 3.9083 1.7733 1.7733 2.5239 2.5239 4.3645
H6 1.0924 2.1655 2.7996 2.8041 1.7733 1.7607 2.5433 3.0883 3.8355
H7 1.0924 2.1655 2.7996 2.8041 1.7733 1.7607 3.0883 2.5433 3.8355
H8 2.1827 1.0990 2.1108 3.0961 2.5239 2.5433 3.0883 1.7433 2.4963
H9 2.1827 1.0990 2.1108 3.0961 2.5239 3.0883 2.5433 1.7433 2.4963
H10 3.5308 2.2196 1.1124 2.0147 4.3645 3.8355 3.8355 2.4963 2.4963
Maximum atom distance is 4.3645Å between atoms H5 and H10.
picture of Propanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.617 C2 C3 O4 124.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.756 C1 C2 H9 111.756
C2 C1 H5 110.796 C2 C1 H6 110.778
C2 C1 H7 110.778 C2 C3 H10 114.985
C3 C2 H8 107.115 C3 C2 H9 107.115
O4 C3 H10 120.491 H5 C1 H6 108.497
H5 C1 H7 108.497 H6 C1 H7 107.384
H8 C2 H9 104.961

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