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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4740 0.4677 0.0000   1.4246 -0.6017 0.0000
C2 0.0000 0.9300 0.0000   0.6040 0.7072 0.0000
C3 -1.0160 -0.2097 0.0000   -0.9087 0.5004 0.0000
O4 -0.7190 -1.4246 0.0000   -1.4720 -0.6163 0.0000
H5 2.1483 1.3333 0.0000   2.4995 -0.3814 0.0000
H6 1.6925 -0.1444 0.8828   1.1933 -1.2090 0.8828
H7 1.6925 -0.1444 -0.8828   1.1933 -1.2090 -0.8828
H8 -0.2224 1.5635 0.8761   0.8463 1.3333 0.8761
H9 -0.2224 1.5635 -0.8761   0.8463 1.3333 -0.8761
H10 -2.0844 0.0972 0.0000   -1.5219 1.4276 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5448 2.5804 2.8966 1.0972 1.0963 1.0963 2.2014 2.2014 3.5776
C2 1.5448 1.5268 2.4620 2.1859 2.1905 2.1905 1.1038 1.1038 2.2446
C3 2.5804 1.5268 1.2507 3.5204 2.8495 2.8495 2.1310 2.1310 1.1116
O4 2.8966 2.4620 1.2507 3.9784 2.8695 2.8695 3.1532 3.1532 2.0445
H5 1.0972 2.1859 3.5204 3.9784 1.7806 1.7806 2.5379 2.5379 4.4095
H6 1.0963 2.1905 2.8495 2.8695 1.7806 1.7657 2.5659 3.1109 3.8862
H7 1.0963 2.1905 2.8495 2.8695 1.7806 1.7657 3.1109 2.5659 3.8862
H8 2.2014 1.1038 2.1310 3.1532 2.5379 2.5659 3.1109 1.7522 2.5268
H9 2.2014 1.1038 2.1310 3.1532 2.5379 3.1109 2.5659 1.7522 2.5268
H10 3.5776 2.2446 1.1116 2.0445 4.4095 3.8862 3.8862 2.5268 2.5268
Maximum atom distance is 4.4095Å 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 114.301 C2 C3 O4 124.552
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.348 C1 C2 H9 111.348
C2 C1 H5 110.506 C2 C1 H6 110.934
C2 C1 H7 110.934 C2 C3 H10 115.693
C3 C2 H8 107.117 C3 C2 H9 107.117
O4 C3 H10 119.755 H5 C1 H6 108.537
H5 C1 H7 108.537 H6 C1 H7 107.284
H8 C2 H9 105.070

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