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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

wB97X-D/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4513 0.4609 0.0000   1.4074 -0.5811 0.0000
C2 0.0000 0.9074 0.0000   0.5839 0.6945 0.0000
C3 -0.9939 -0.2200 0.0000   -0.9024 0.4712 0.0000
O4 -0.7099 -1.3852 0.0000   -1.4348 -0.6035 0.0000
H5 2.1189 1.3218 0.0000   2.4725 -0.3518 0.0000
H6 1.6710 -0.1457 0.8776   1.1853 -1.1868 0.8776
H7 1.6710 -0.1457 -0.8776   1.1853 -1.1868 -0.8776
H8 -0.2337 1.5335 0.8685   0.8080 1.3242 0.8685
H9 -0.2337 1.5335 -0.8685   0.8080 1.3242 -0.8685
H10 -2.0584 0.0951 0.0000   -1.5144 1.3974 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5184 2.5382 2.8423 1.0894 1.0893 1.0893 2.1780 2.1780 3.5287
C2 1.5184 1.5030 2.4000 2.1591 2.1613 2.1613 1.0959 1.0959 2.2129
C3 2.5382 1.5030 1.1994 3.4738 2.8067 2.8067 2.0993 2.0993 1.1101
O4 2.8423 2.4000 1.1994 3.9154 2.8240 2.8240 3.0822 3.0822 2.0025
H5 1.0894 2.1591 3.4738 3.9154 1.7676 1.7676 2.5167 2.5167 4.3537
H6 1.0893 2.1613 2.8067 2.8240 1.7676 1.7553 2.5392 3.0816 3.8388
H7 1.0893 2.1613 2.8067 2.8240 1.7676 1.7553 3.0816 2.5392 3.8388
H8 2.1780 1.0959 2.0993 3.0822 2.5167 2.5392 3.0816 1.7370 2.4806
H9 2.1780 1.0959 2.0993 3.0822 2.5167 3.0816 2.5392 1.7370 2.4806
H10 3.5287 2.2129 1.1101 2.0025 4.3537 3.8388 3.8388 2.4806 2.4806
Maximum atom distance is 4.3537Å 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 114.301 C2 C3 O4 124.899
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.827 C1 C2 H9 111.827
C2 C1 H5 110.695 C2 C1 H6 110.887
C2 C1 H7 110.887 C2 C3 H10 114.913
C3 C2 H8 106.713 C3 C2 H9 106.713
O4 C3 H10 120.188 H5 C1 H6 108.448
H5 C1 H7 108.448 H6 C1 H7 107.362
H8 C2 H9 104.842

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