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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

B97D3/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4522 0.4333 0.0000   -1.3861 0.6127 0.0000
C2 0.0000 0.9415 0.0000   -0.6110 -0.7164 0.0000
C3 -1.0044 -0.2010 0.0000   0.8946 -0.4988 0.0000
O4 -0.7034 -1.4031 0.0000   1.4456 0.6112 0.0000
H5 2.1613 1.2720 0.0000   -2.4699 0.4346 0.0000
H6 1.6329 -0.1895 0.8865   -1.1195 1.2037 0.8865
H7 1.6329 -0.1895 -0.8865   -1.1195 1.2037 -0.8865
H8 -0.2101 1.5732 0.8828   -0.8609 -1.3333 0.8828
H9 -0.2101 1.5732 -0.8828   -0.8609 -1.3333 -0.8828
H10 -2.0669 0.1424 0.0000   1.4803 -1.4496 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5386 2.5371 2.8317 1.0983 1.0984 1.0984 2.2005 2.2005 3.5311
C2 1.5386 1.5212 2.4478 2.1864 2.1752 2.1752 1.1056 1.1056 2.2161
C3 2.5371 1.5212 1.2392 3.4916 2.7823 2.7823 2.1349 2.1349 1.1167
O4 2.8317 2.4478 1.2392 3.9194 2.7779 2.7779 3.1433 3.1433 2.0610
H5 1.0983 2.1864 3.4916 3.9194 1.7891 1.7891 2.5482 2.5482 4.3765
H6 1.0984 2.1752 2.7823 2.7779 1.7891 1.7730 2.5502 3.1039 3.8190
H7 1.0984 2.1752 2.7823 2.7779 1.7891 1.7730 3.1039 2.5502 3.8190
H8 2.2005 1.1056 2.1349 3.1433 2.5482 2.5502 3.1039 1.7656 2.5049
H9 2.2005 1.1056 2.1349 3.1433 2.5482 3.1039 2.5502 1.7656 2.5049
H10 3.5311 2.2161 1.1167 2.0610 4.3765 3.8190 3.8190 2.5049 2.5049
Maximum atom distance is 4.3765Å 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 112.027 C2 C3 O4 124.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.598 C1 C2 H9 111.598
C2 C1 H5 110.920 C2 C1 H6 110.034
C2 C1 H7 110.034 C2 C3 H10 113.408
C3 C2 H8 107.673 C3 C2 H9 107.673
O4 C3 H10 121.968 H5 C1 H6 109.074
H5 C1 H7 109.074 H6 C1 H7 107.635
H8 C2 H9 105.966

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