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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4606 0.4637 0.0000   1.4159 -0.5861 0.0000
C2 0.0000 0.9027 0.0000   0.5815 0.6905 0.0000
C3 -1.0038 -0.2162 0.0000   -0.9070 0.4812 0.0000
O4 -0.7166 -1.3894 0.0000   -1.4431 -0.6012 0.0000
H5 2.1272 1.3281 0.0000   2.4825 -0.3544 0.0000
H6 1.6925 -0.1395 0.8770   1.2048 -1.1969 0.8770
H7 1.6925 -0.1395 -0.8770   1.2048 -1.1969 -0.8770
H8 -0.2258 1.5397 0.8652   0.8191 1.3232 0.8652
H9 -0.2258 1.5397 -0.8652   0.8191 1.3232 -0.8652
H10 -2.0688 0.0854 0.0000   -1.5275 1.3979 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5251 2.5564 2.8591 1.0915 1.0894 1.0894 2.1795 2.1795 3.5497
C2 1.5251 1.5031 2.4015 2.1693 2.1725 2.1725 1.0979 1.0979 2.2244
C3 2.5564 1.5031 1.2079 3.4911 2.8364 2.8364 2.1064 2.1064 1.1069
O4 2.8591 2.4015 1.2079 3.9334 2.8523 2.8523 3.0935 3.0935 2.0009
H5 1.0915 2.1693 3.4911 3.9334 1.7640 1.7640 2.5159 2.5159 4.3762
H6 1.0894 2.1725 2.8364 2.8523 1.7640 1.7540 2.5495 3.0879 3.8688
H7 1.0894 2.1725 2.8364 2.8523 1.7640 1.7540 3.0879 2.5495 3.8688
H8 2.1795 1.0979 2.1064 3.0935 2.5159 2.5495 3.0879 1.7304 2.5021
H9 2.1795 1.0979 2.1064 3.0935 2.5159 3.0879 2.5495 1.7304 2.5021
H10 3.5497 2.2244 1.1069 2.0009 4.3762 3.8688 3.8688 2.5021 2.5021
Maximum atom distance is 4.3762Å 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 115.170 C2 C3 O4 124.351
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.342 C1 C2 H9 111.342
C2 C1 H5 110.914 C2 C1 H6 111.299
C2 C1 H7 111.299 C2 C3 H10 116.089
C3 C2 H8 107.132 C3 C2 H9 107.132
O4 C3 H10 119.561 H5 C1 H6 107.966
H5 C1 H7 107.966 H6 C1 H7 107.228
H8 C2 H9 104.008

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