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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

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4695 0.4719 0.0000   1.4229 -0.5979 0.0000
C2 0.0000 0.9228 0.0000   0.6005 0.7007 0.0000
C3 -1.0078 -0.2119 0.0000   -0.9031 0.4949 0.0000
O4 -0.7216 -1.4225 0.0000   -1.4736 -0.6106 0.0000
H5 2.1395 1.3403 0.0000   2.4967 -0.3745 0.0000
H6 1.6909 -0.1392 0.8823   1.1934 -1.2060 0.8823
H7 1.6909 -0.1392 -0.8823   1.1934 -1.2060 -0.8823
H8 -0.2239 1.5549 0.8757   0.8417 1.3264 0.8757
H9 -0.2239 1.5549 -0.8757   0.8417 1.3264 -0.8757
H10 -2.0711 0.1114 0.0000   -1.5002 1.4322 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5372 2.5700 2.8966 1.0968 1.0958 1.0958 2.1926 2.1926 3.5589
C2 1.5372 1.5177 2.4539 2.1799 2.1830 2.1830 1.1029 1.1029 2.2244
C3 2.5700 1.5177 1.2440 3.5093 2.8402 2.8402 2.1220 2.1220 1.1114
O4 2.8966 2.4539 1.2440 3.9773 2.8716 2.8716 3.1432 3.1432 2.0430
H5 1.0968 2.1799 3.5093 3.9773 1.7800 1.7800 2.5296 2.5296 4.3863
H6 1.0958 2.1830 2.8402 2.8716 1.7800 1.7646 2.5567 3.1027 3.8722
H7 1.0958 2.1830 2.8402 2.8716 1.7800 1.7646 3.1027 2.5567 3.8722
H8 2.1926 1.1029 2.1220 3.1432 2.5296 2.5567 3.1027 1.7514 2.5025
H9 2.1926 1.1029 2.1220 3.1432 2.5296 3.1027 2.5567 1.7514 2.5025
H10 3.5589 2.2244 1.1114 2.0430 4.3863 3.8722 3.8722 2.5025 2.5025
Maximum atom distance is 4.3863Å 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 114.550 C2 C3 O4 125.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.235 C1 C2 H9 111.235
C2 C1 H5 110.594 C2 C1 H6 110.900
C2 C1 H7 110.900 C2 C3 H10 114.698
C3 C2 H8 107.077 C3 C2 H9 107.077
O4 C3 H10 120.210 H5 C1 H6 108.547
H5 C1 H7 108.547 H6 C1 H7 107.243
H8 C2 H9 105.115

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