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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

B1B95/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4417 0.4520 0.0000   -1.3927 0.5856 0.0000
C2 0.0000 0.9077 0.0000   -0.5860 -0.6932 0.0000
C3 -0.9909 -0.2147 0.0000   0.8953 -0.4758 0.0000
O4 -0.7018 -1.3785 0.0000   1.4259 0.5995 0.0000
H5 2.1188 1.3024 0.0000   -2.4589 0.3734 0.0000
H6 1.6538 -0.1576 0.8746   -1.1612 1.1880 0.8746
H7 1.6538 -0.1576 -0.8746   -1.1612 1.1880 -0.8746
H8 -0.2312 1.5355 0.8655   -0.8148 -1.3219 0.8655
H9 -0.2312 1.5355 -0.8655   -0.8148 -1.3219 -0.8655
H10 -2.0538 0.0991 0.0000   1.5044 -1.4017 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5120 2.5223 2.8187 1.0870 1.0869 1.0869 2.1729 2.1729 3.5132
C2 1.5120 1.4972 2.3915 2.1552 2.1528 2.1528 1.0939 1.0939 2.2073
C3 2.5223 1.4972 1.1991 3.4600 2.7861 2.7861 2.0951 2.0951 1.1082
O4 2.8187 2.3915 1.1991 3.8914 2.7936 2.7936 3.0760 3.0760 2.0028
H5 1.0870 2.1552 3.4600 3.8914 1.7642 1.7642 2.5151 2.5151 4.3426
H6 1.0869 2.1528 2.7861 2.7936 1.7642 1.7491 2.5337 3.0737 3.8180
H7 1.0869 2.1528 2.7861 2.7936 1.7642 1.7491 3.0737 2.5337 3.8180
H8 2.1729 1.0939 2.0951 3.0760 2.5151 2.5337 3.0737 1.7310 2.4768
H9 2.1729 1.0939 2.0951 3.0760 2.5151 3.0737 2.5337 1.7310 2.4768
H10 3.5132 2.2073 1.1082 2.0028 4.3426 3.8180 3.8180 2.4768 2.4768
Maximum atom distance is 4.3426Å 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 113.897 C2 C3 O4 124.610
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.992 C1 C2 H9 111.992
C2 C1 H5 110.985 C2 C1 H6 110.800
C2 C1 H7 110.800 C2 C3 H10 114.992
C3 C2 H8 106.880 C3 C2 H9 106.880
O4 C3 H10 120.398 H5 C1 H6 108.491
H5 C1 H7 108.491 H6 C1 H7 107.148
H8 C2 H9 104.594

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