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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4591 0.4699 0.0000   -1.4177 0.5832 0.0000
C2 0.0000 0.9073 0.0000   -0.5858 -0.6929 0.0000
C3 -0.9972 -0.2227 0.0000   0.9053 -0.4737 0.0000
O4 -0.7166 -1.3953 0.0000   1.4480 0.6029 0.0000
H5 2.1209 1.3373 0.0000   -2.4830 0.3480 0.0000
H6 1.6858 -0.1355 0.8783   -1.2000 1.1919 0.8783
H7 1.6858 -0.1355 -0.8783   -1.2000 1.1919 -0.8783
H8 -0.2349 1.5361 0.8687   -0.8123 -1.3248 0.8687
H9 -0.2349 1.5361 -0.8687   -0.8123 -1.3248 -0.8687
H10 -2.0619 0.0966 0.0000   1.5122 -1.4049 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5233 2.5521 2.8658 1.0910 1.0906 1.0906 2.1821 2.1821 3.5407
C2 1.5233 1.5071 2.4115 2.1640 2.1682 2.1682 1.0979 1.0979 2.2155
C3 2.5521 1.5071 1.2056 3.4866 2.8245 2.8245 2.1046 2.1046 1.1115
O4 2.8658 2.4115 1.2056 3.9393 2.8513 2.8513 3.0951 3.0951 2.0088
H5 1.0910 2.1640 3.4866 3.9393 1.7691 1.7691 2.5187 2.5187 4.3629
H6 1.0906 2.1682 2.8245 2.8513 1.7691 1.7566 2.5463 3.0880 3.8562
H7 1.0906 2.1682 2.8245 2.8513 1.7691 1.7566 3.0880 2.5463 3.8562
H8 2.1821 1.0979 2.1046 3.0951 2.5187 2.5463 3.0880 1.7375 2.4829
H9 2.1821 1.0979 2.1046 3.0951 2.5187 3.0880 2.5463 1.7375 2.4829
H10 3.5407 2.2155 1.1115 2.0088 4.3629 3.8562 3.8562 2.4829 2.4829
Maximum atom distance is 4.3629Å 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 114.738 C2 C3 O4 125.118
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.681 C1 C2 H9 111.681
C2 C1 H5 110.653 C2 C1 H6 111.010
C2 C1 H7 111.010 C2 C3 H10 114.731
C3 C2 H8 106.732 C3 C2 H9 106.732
O4 C3 H10 120.152 H5 C1 H6 108.377
H5 C1 H7 108.377 H6 C1 H7 107.291
H8 C2 H9 104.614

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