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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4557 0.4486 0.0000   1.4023 -0.5948 0.0000
C2 0.0000 0.9144 0.0000   0.5892 0.6994 0.0000
C3 -1.0069 -0.2089 0.0000   -0.9047 0.4890 0.0000
O4 -0.7095 -1.3874 0.0000   -1.4365 -0.6039 0.0000
H5 2.1400 1.3044 0.0000   2.4770 -0.3812 0.0000
H6 1.6748 -0.1612 0.8808   1.1770 -1.2023 0.8808
H7 1.6748 -0.1612 -0.8808   1.1770 -1.2023 -0.8808
H8 -0.2150 1.5533 0.8708   0.8363 1.3265 0.8708
H9 -0.2150 1.5533 -0.8708   0.8363 1.3265 -0.8708
H10 -2.0759 0.0856 0.0000   -1.5325 1.4030 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5284 2.5489 2.8389 1.0957 1.0935 1.0935 2.1840 2.1840 3.5502
C2 1.5284 1.5086 2.4087 2.1753 2.1766 2.1766 1.1012 1.1012 2.2353
C3 2.5489 1.5086 1.2155 3.4919 2.8231 2.8231 2.1191 2.1191 1.1089
O4 2.8389 2.4087 1.2155 3.9199 2.8221 2.8221 3.1065 3.1065 2.0092
H5 1.0957 2.1753 3.4919 3.9199 1.7720 1.7720 2.5232 2.5232 4.3886
H6 1.0935 2.1766 2.8231 2.8221 1.7720 1.7616 2.5517 3.0950 3.8607
H7 1.0935 2.1766 2.8231 2.8221 1.7720 1.7616 3.0950 2.5517 3.8607
H8 2.1840 1.1012 2.1191 3.1065 2.5232 2.5517 3.0950 1.7416 2.5250
H9 2.1840 1.1012 2.1191 3.1065 2.5232 3.0950 2.5517 1.7416 2.5250
H10 3.5502 2.2353 1.1089 2.0092 4.3886 3.8607 3.8607 2.5250 2.5250
Maximum atom distance is 4.3886Å 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 114.127 C2 C3 O4 123.966
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.269 C1 C2 H9 111.269
C2 C1 H5 110.907 C2 C1 H6 111.152
C2 C1 H7 111.152 C2 C3 H10 116.469
C3 C2 H8 107.559 C3 C2 H9 107.559
O4 C3 H10 119.566 H5 C1 H6 108.082
H5 C1 H7 108.082 H6 C1 H7 107.314
H8 C2 H9 104.516

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