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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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4584 0.4645 0.0000   -1.4147 0.5843 0.0000
C2 0.0000 0.9041 0.0000   -0.5825 -0.6915 0.0000
C3 -0.9961 -0.2261 0.0000   0.9075 -0.4688 0.0000
O4 -0.7178 -1.3819 0.0000   1.4393 0.5945 0.0000
H5 2.1140 1.3353 0.0000   -2.4771 0.3407 0.0000
H6 1.6836 -0.1370 0.8793   -1.1994 1.1894 0.8793
H7 1.6836 -0.1370 -0.8793   -1.1994 1.1894 -0.8793
H8 -0.2293 1.5264 0.8707   -0.8079 -1.3151 0.8707
H9 -0.2293 1.5264 -0.8707   -0.8079 -1.3151 -0.8707
H10 -2.0542 0.0863 0.0000   1.5156 -1.3894 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5232 2.5498 2.8540 1.0900 1.0888 1.0888 2.1758 2.1758 3.5330
C2 1.5232 1.5065 2.3961 2.1575 2.1660 2.1660 1.0945 1.0945 2.2111
C3 2.5498 1.5065 1.1888 3.4800 2.8217 2.8217 2.1017 2.1017 1.1033
O4 2.8540 2.3961 1.1888 3.9246 2.8443 2.8443 3.0748 3.0748 1.9853
H5 1.0900 2.1575 3.4800 3.9246 1.7680 1.7680 2.5072 2.5072 4.3514
H6 1.0888 2.1660 2.8217 2.8443 1.7680 1.7585 2.5350 3.0803 3.8464
H7 1.0888 2.1660 2.8217 2.8443 1.7680 1.7585 3.0803 2.5350 3.8464
H8 2.1758 1.0945 2.1017 3.0748 2.5072 2.5350 3.0803 1.7413 2.4824
H9 2.1758 1.0945 2.1017 3.0748 2.5072 3.0803 2.5350 1.7413 2.4824
H10 3.5330 2.2111 1.1033 1.9853 4.3514 3.8464 3.8464 2.4824 2.4824
Maximum atom distance is 4.3514Å 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 114.615 C2 C3 O4 125.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.390 C1 C2 H9 111.390
C2 C1 H5 110.199 C2 C1 H6 110.945
C2 C1 H7 110.945 C2 C3 H10 114.946
C3 C2 H8 106.738 C3 C2 H9 106.738
O4 C3 H10 119.980 H5 C1 H6 108.475
H5 C1 H7 108.475 H6 C1 H7 107.710
H8 C2 H9 105.410

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