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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4562 0.4503 0.0000   1.4026 -0.5966 0.0000
C2 0.0000 0.9167 0.0000   0.5920 0.6998 0.0000
C3 -1.0076 -0.2085 0.0000   -0.9040 0.4916 0.0000
O4 -0.7094 -1.3923 0.0000   -1.4408 -0.6049 0.0000
H5 2.1414 1.3065 0.0000   2.4786 -0.3855 0.0000
H6 1.6757 -0.1601 0.8812   1.1759 -1.2044 0.8812
H7 1.6757 -0.1601 -0.8812   1.1759 -1.2044 -0.8812
H8 -0.2158 1.5559 0.8713   0.8401 1.3273 0.8713
H9 -0.2158 1.5559 -0.8713   0.8401 1.3273 -0.8713
H10 -2.0772 0.0897 0.0000   -1.5279 1.4101 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5290 2.5504 2.8434 1.0966 1.0942 1.0942 2.1856 2.1856 3.5517
C2 1.5290 1.5104 2.4155 2.1765 2.1780 2.1780 1.1020 1.1020 2.2358
C3 2.5504 1.5104 1.2208 3.4945 2.8247 2.8247 2.1212 2.1212 1.1104
O4 2.8434 2.4155 1.2208 3.9256 2.8255 2.8255 3.1137 3.1137 2.0168
H5 1.0966 2.1765 3.4945 3.9256 1.7732 1.7732 2.5254 2.5254 4.3905
H6 1.0942 2.1780 2.8247 2.8255 1.7732 1.7624 2.5539 3.0974 3.8630
H7 1.0942 2.1780 2.8247 2.8255 1.7732 1.7624 3.0974 2.5539 3.8630
H8 2.1856 1.1020 2.1212 3.1137 2.5254 2.5539 3.0974 1.7426 2.5246
H9 2.1856 1.1020 2.1212 3.1137 2.5254 3.0974 2.5539 1.7426 2.5246
H10 3.5517 2.2358 1.1104 2.0168 4.3905 3.8630 3.8630 2.5246 2.5246
Maximum atom distance is 4.3905Å 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 114.088 C2 C3 O4 124.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.311 C1 C2 H9 111.311
C2 C1 H5 110.915 C2 C1 H6 111.171
C2 C1 H7 111.171 C2 C3 H10 116.262
C3 C2 H8 107.547 C3 C2 H9 107.547
O4 C3 H10 119.723 H5 C1 H6 108.072
H5 C1 H7 108.072 H6 C1 H7 107.284
H8 C2 H9 104.494

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