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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

B3LYPultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4562 0.4593 0.0000   -1.4077 0.5915 0.0000
C2 0.0000 0.9134 0.0000   -0.5907 -0.6967 0.0000
C3 -1.0005 -0.2187 0.0000   0.9045 -0.4802 0.0000
O4 -0.7099 -1.3928 0.0000   1.4422 0.6031 0.0000
H5 2.1380 1.3234 0.0000   -2.4866 0.3734 0.0000
H6 1.6757 -0.1568 0.8854   -1.1767 1.2033 0.8854
H7 1.6757 -0.1568 -0.8854   -1.1767 1.2033 -0.8854
H8 -0.2343 1.5506 0.8754   -0.8242 -1.3342 0.8754
H9 -0.2343 1.5506 -0.8754   -0.8242 -1.3342 -0.8754
H10 -2.0756 0.1073 0.0000   1.5136 -1.4242 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5253 2.5485 2.8499 1.1007 1.1008 1.1008 2.1943 2.1943 3.5492
C2 1.5253 1.5109 2.4130 2.1769 2.1765 2.1765 1.1078 1.1078 2.2266
C3 2.5485 1.5109 1.2094 3.4969 2.8195 2.8195 2.1176 2.1176 1.1235
O4 2.8499 2.4130 1.2094 3.9355 2.8290 2.8290 3.1075 3.1075 2.0286
H5 1.1007 2.1769 3.4969 3.9355 1.7856 1.7856 2.5388 2.5388 4.3855
H6 1.1008 2.1765 2.8195 2.8290 1.7856 1.7709 2.5619 3.1087 3.8634
H7 1.1008 2.1765 2.8195 2.8290 1.7856 1.7709 3.1087 2.5619 3.8634
H8 2.1943 1.1078 2.1176 3.1075 2.5388 2.5619 3.1087 1.7508 2.4979
H9 2.1943 1.1078 2.1176 3.1075 2.5388 3.1087 2.5619 1.7508 2.4979
H10 3.5492 2.2266 1.1235 2.0286 4.3855 3.8634 3.8634 2.4979 2.4979
Maximum atom distance is 4.3855Å 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 114.145 C2 C3 O4 124.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.910 C1 C2 H9 111.910
C2 C1 H5 110.955 C2 C1 H6 110.918
C2 C1 H7 110.918 C2 C3 H10 114.593
C3 C2 H8 106.917 C3 C2 H9 106.917
O4 C3 H10 120.772 H5 C1 H6 108.408
H5 C1 H7 108.408 H6 C1 H7 107.101
H8 C2 H9 104.407

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