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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

MP2=FULL/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4454 0.4460 0.0000   -1.3800 0.6196 0.0000
C2 0.0000 0.9201 0.0000   -0.6076 -0.6910 0.0000
C3 -0.9983 -0.2105 0.0000   0.8887 -0.5011 0.0000
O4 -0.7003 -1.3861 0.0000   1.4412 0.5785 0.0000
H5 2.1324 1.2949 0.0000   -2.4565 0.4357 0.0000
H6 1.6476 -0.1680 0.8797   -1.1263 1.2141 0.8797
H7 1.6476 -0.1680 -0.8797   -1.1263 1.2141 -0.8797
H8 -0.2220 1.5470 0.8736   -0.8549 -1.3084 0.8736
H9 -0.2220 1.5470 -0.8736   -0.8549 -1.3084 -0.8736
H10 -2.0643 0.1026 0.0000   1.4825 -1.4401 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5212 2.5304 2.8214 1.0921 1.0917 1.0917 2.1808 2.1808 3.5264
C2 1.5212 1.5083 2.4102 2.1651 2.1616 2.1616 1.0980 1.0980 2.2203
C3 2.5304 1.5083 1.2128 3.4739 2.7886 2.7886 2.1106 2.1106 1.1110
O4 2.8214 2.4102 1.2128 3.9003 2.7875 2.7875 3.0976 3.0976 2.0191
H5 1.0921 2.1651 3.4739 3.9003 1.7746 1.7746 2.5239 2.5239 4.3628
H6 1.0917 2.1616 2.7886 2.7875 1.7746 1.7594 2.5370 3.0839 3.8242
H7 1.0917 2.1616 2.7886 2.7875 1.7746 1.7594 3.0839 2.5370 3.8242
H8 2.1808 1.0980 2.1106 3.0976 2.5239 2.5370 3.0839 1.7472 2.4987
H9 2.1808 1.0980 2.1106 3.0976 2.5239 3.0839 2.5370 1.7472 2.4987
H10 3.5264 2.2203 1.1110 2.0191 4.3628 3.8242 3.8242 2.4987 2.4987
Maximum atom distance is 4.3628Å 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 113.282 C2 C3 O4 124.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.721 C1 C2 H9 111.721
C2 C1 H5 110.821 C2 C1 H6 110.563
C2 C1 H7 110.563 C2 C3 H10 115.076
C3 C2 H8 107.109 C3 C2 H9 107.109
O4 C3 H10 120.592 H5 C1 H6 108.706
H5 C1 H7 108.706 H6 C1 H7 107.386
H8 C2 H9 105.438

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