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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/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4701 0.4690 0.0000   1.4256 -0.5907 0.0000
C2 0.0000 0.9209 0.0000   0.5944 0.7034 0.0000
C3 -1.0077 -0.2224 0.0000   -0.9132 0.4805 0.0000
O4 -0.7197 -1.4074 0.0000   -1.4581 -0.6105 0.0000
H5 2.1408 1.3368 0.0000   2.4980 -0.3607 0.0000
H6 1.6928 -0.1411 0.8829   1.2019 -1.2003 0.8829
H7 1.6928 -0.1411 -0.8829   1.2019 -1.2003 -0.8829
H8 -0.2325 1.5525 0.8740   0.8244 1.3359 0.8740
H9 -0.2325 1.5525 -0.8740   0.8244 1.3359 -0.8740
H10 -2.0787 0.0947 0.0000   -1.5266 1.4140 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5380 2.5725 2.8838 1.0968 1.0960 1.0960 2.1993 2.1993 3.5685
C2 1.5380 1.5240 2.4370 2.1808 2.1846 2.1846 1.1031 1.1031 2.2369
C3 2.5725 1.5240 1.2195 3.5134 2.8422 2.8422 2.1249 2.1249 1.1170
O4 2.8838 2.4370 1.2195 3.9640 2.8641 2.8641 3.1244 3.1244 2.0256
H5 1.0968 2.1808 3.5134 3.9640 1.7789 1.7789 2.5383 2.5383 4.3985
H6 1.0960 2.1846 2.8422 2.8641 1.7789 1.7657 2.5642 3.1083 3.8806
H7 1.0960 2.1846 2.8422 2.8641 1.7789 1.7657 3.1083 2.5642 3.8806
H8 2.1993 1.1031 2.1249 3.1244 2.5383 2.5642 3.1083 1.7479 2.5095
H9 2.1993 1.1031 2.1249 3.1244 2.5383 3.1083 2.5642 1.7479 2.5095
H10 3.5685 2.2369 1.1170 2.0256 4.3985 3.8806 3.8806 2.5095 2.5095
Maximum atom distance is 4.3985Å 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 114.305 C2 C3 O4 124.948
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.699 C1 C2 H9 111.699
C2 C1 H5 110.611 C2 C1 H6 110.959
C2 C1 H7 110.959 C2 C3 H10 114.899
C3 C2 H8 106.869 C3 C2 H9 106.869
O4 C3 H10 120.152 H5 C1 H6 108.435
H5 C1 H7 108.435 H6 C1 H7 107.325
H8 C2 H9 104.799

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