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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

BLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4686 0.4688 0.0000   -1.4217 0.5962 0.0000
C2 0.0000 0.9191 0.0000   -0.5964 -0.6994 0.0000
C3 -1.0077 -0.2223 0.0000   0.9110 -0.4846 0.0000
O4 -0.7165 -1.4088 0.0000   1.4593 0.6071 0.0000
H5 2.1512 1.3414 0.0000   -2.5072 0.3751 0.0000
H6 1.6927 -0.1505 0.8910   -1.1904 1.2128 0.8910
H7 1.6927 -0.1505 -0.8910   -1.1904 1.2128 -0.8910
H8 -0.2395 1.5617 0.8802   -0.8311 -1.3437 0.8802
H9 -0.2395 1.5617 -0.8802   -0.8311 -1.3437 -0.8802
H10 -2.0911 0.1128 0.0000   1.5180 -1.4426 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5361 2.5709 2.8809 1.1078 1.1080 1.1080 2.2106 2.2106 3.5775
C2 1.5361 1.5226 2.4356 2.1922 2.1916 2.1916 1.1158 1.1158 2.2412
C3 2.5709 1.5226 1.2217 3.5247 2.8445 2.8445 2.1325 2.1325 1.1341
O4 2.8809 2.4356 1.2217 3.9732 2.8603 2.8603 3.1346 3.1346 2.0505
H5 1.1078 2.1922 3.5247 3.9732 1.7971 1.7971 2.5571 2.5571 4.4166
H6 1.1080 2.1916 2.8445 2.8603 1.7971 1.7820 2.5817 3.1308 3.8962
H7 1.1080 2.1916 2.8445 2.8603 1.7971 1.7820 3.1308 2.5817 3.8962
H8 2.2106 1.1158 2.1325 3.1346 2.5571 2.5817 3.1308 1.7604 2.5105
H9 2.2106 1.1158 2.1325 3.1346 2.5571 3.1308 2.5817 1.7604 2.5105
H10 3.5775 2.2412 1.1341 2.0505 4.4166 3.8962 3.8962 2.5105 2.5105
Maximum atom distance is 4.4166Å 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 114.392 C2 C3 O4 124.773
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.965 C1 C2 H9 111.965
C2 C1 H5 110.988 C2 C1 H6 110.932
C2 C1 H7 110.932 C2 C3 H10 114.254
C3 C2 H8 106.839 C3 C2 H9 106.839
O4 C3 H10 120.973 H5 C1 H6 108.396
H5 C1 H7 108.396 H6 C1 H7 107.060
H8 C2 H9 104.153

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