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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

PBEPBE/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 1.4595 0.4737 0.0000   -1.4154 0.5925 0.0000
C2 0.0000 0.9079 0.0000   -0.5920 -0.6883 0.0000
C3 -0.9972 -0.2223 0.0000   0.9010 -0.4816 0.0000
O4 -0.7144 -1.4021 0.0000   1.4559 0.5972 0.0000
H5 2.1272 1.3448 0.0000   -2.4896 0.3674 0.0000
H6 1.6875 -0.1371 0.8829   -1.1900 1.2043 0.8829
H7 1.6875 -0.1371 -0.8829   -1.1900 1.2043 -0.8829
H8 -0.2446 1.5431 0.8716   -0.8207 -1.3295 0.8716
H9 -0.2446 1.5431 -0.8716   -0.8207 -1.3295 -0.8716
H10 -2.0715 0.1044 0.0000   1.5025 -1.4298 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5227 2.5533 2.8713 1.0975 1.0975 1.0975 2.1925 2.1925 3.5502
C2 1.5227 1.5072 2.4179 2.1716 2.1724 2.1724 1.1059 1.1059 2.2218
C3 2.5533 1.5072 1.2132 3.4953 2.8274 2.8274 2.1078 2.1078 1.1229
O4 2.8713 2.4179 1.2132 3.9522 2.8546 2.8546 3.1072 3.1072 2.0276
H5 1.0975 2.1716 3.4953 3.9522 1.7801 1.7801 2.5346 2.5346 4.3780
H6 1.0975 2.1724 2.8274 2.8546 1.7801 1.7657 2.5606 3.1040 3.8688
H7 1.0975 2.1724 2.8274 2.8546 1.7801 1.7657 3.1040 2.5606 3.8688
H8 2.1925 1.1059 2.1078 3.1072 2.5346 2.5606 3.1040 1.7432 2.4833
H9 2.1925 1.1059 2.1078 3.1072 2.5346 3.1040 2.5606 1.7432 2.4833
H10 3.5502 2.2218 1.1229 2.0276 4.3780 3.8688 3.8688 2.4833 2.4833
Maximum atom distance is 4.3780Å 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 114.856 C2 C3 O4 125.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.073 C1 C2 H9 112.073
C2 C1 H5 110.905 C2 C1 H6 110.968
C2 C1 H7 110.968 C2 C3 H10 114.508
C3 C2 H8 106.521 C3 C2 H9 106.521
O4 C3 H10 120.392 H5 C1 H6 108.380
H5 C1 H7 108.380 H6 C1 H7 107.105
H8 C2 H9 104.021

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