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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

MP4=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4426 0.4481 0.0000   -1.3888 0.5943 0.0000
C2 0.0000 0.9170 0.0000   -0.5946 -0.6981 0.0000
C3 -0.9949 -0.2085 0.0000   0.8926 -0.4864 0.0000
O4 -0.7007 -1.3867 0.0000   1.4326 0.6013 0.0000
H5 2.1237 1.2951 0.0000   -2.4565 0.3911 0.0000
H6 1.6467 -0.1624 0.8757   -1.1483 1.1914 0.8757
H7 1.6467 -0.1624 -0.8757   -1.1483 1.1914 -0.8757
H8 -0.2224 1.5409 0.8688   -0.8298 -1.3172 0.8688
H9 -0.2224 1.5409 -0.8688   -0.8298 -1.3172 -0.8688
H10 -2.0530 0.1024 0.0000   1.4965 -1.4092 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5169 2.5244 2.8214 1.0869 1.0868 1.0868 2.1729 2.1729 3.5127
C2 1.5169 1.5022 2.4079 2.1571 2.1549 2.1549 1.0924 1.0924 2.2087
C3 2.5244 1.5022 1.2144 3.4621 2.7834 2.7834 2.1004 2.1004 1.1029
O4 2.8214 2.4079 1.2144 3.8948 2.7886 2.7886 3.0910 3.0910 2.0116
H5 1.0869 2.1571 3.4621 3.8948 1.7660 1.7660 2.5138 2.5138 4.3436
H6 1.0868 2.1549 2.7834 2.7886 1.7660 1.7513 2.5288 3.0721 3.8112
H7 1.0868 2.1549 2.7834 2.7886 1.7660 1.7513 3.0721 2.5288 3.8112
H8 2.1729 1.0924 2.1004 3.0910 2.5138 2.5288 3.0721 1.7375 2.4849
H9 2.1729 1.0924 2.1004 3.0910 2.5138 3.0721 2.5288 1.7375 2.4849
H10 3.5127 2.2087 1.1029 2.0116 4.3436 3.8112 3.8112 2.4849 2.4849
Maximum atom distance is 4.3436Å 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 113.469 C2 C3 O4 124.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.727 C1 C2 H9 111.727
C2 C1 H5 110.792 C2 C1 H6 110.626
C2 C1 H7 110.626 C2 C3 H10 115.101
C3 C2 H8 107.038 C3 C2 H9 107.038
O4 C3 H10 120.395 H5 C1 H6 108.668
H5 C1 H7 108.668 H6 C1 H7 107.361
H8 C2 H9 105.358

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