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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4546 0.4493 0.0000   -1.4002 0.5976 0.0000
C2 0.0000 0.9108 0.0000   -0.5888 -0.6949 0.0000
C3 -1.0044 -0.2108 0.0000   0.9026 -0.4885 0.0000
O4 -0.7099 -1.3836 0.0000   1.4360 0.5967 0.0000
H5 2.1365 1.3052 0.0000   -2.4737 0.3854 0.0000
H6 1.6751 -0.1595 0.8799   -1.1749 1.2046 0.8799
H7 1.6751 -0.1595 -0.8799   -1.1749 1.2046 -0.8799
H8 -0.2182 1.5490 0.8690   -0.8349 -1.3228 0.8690
H9 -0.2182 1.5490 -0.8690   -0.8349 -1.3228 -0.8690
H10 -2.0723 0.0886 0.0000   1.5238 -1.4073 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5260 2.5461 2.8363 1.0943 1.0925 1.0925 2.1824 2.1824 3.5453
C2 1.5260 1.5056 2.4017 2.1725 2.1739 2.1739 1.1000 1.1000 2.2295
C3 2.5461 1.5056 1.2092 3.4876 2.8208 2.8208 2.1143 2.1143 1.1091
O4 2.8363 2.4017 1.2092 3.9155 2.8215 2.8215 3.0979 3.0979 2.0059
H5 1.0943 2.1725 3.4876 3.9155 1.7699 1.7699 2.5217 2.5217 4.3811
H6 1.0925 2.1739 2.8208 2.8215 1.7699 1.7599 2.5502 3.0923 3.8573
H7 1.0925 2.1739 2.8208 2.8215 1.7699 1.7599 3.0923 2.5502 3.8573
H8 2.1824 1.1000 2.1143 3.0979 2.5217 2.5502 3.0923 1.7381 2.5151
H9 2.1824 1.1000 2.1143 3.0979 2.5217 3.0923 2.5502 1.7381 2.5151
H10 3.5453 2.2295 1.1091 2.0059 4.3811 3.8573 3.8573 2.5151 2.5151
Maximum atom distance is 4.3811Å 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 114.243 C2 C3 O4 124.055
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.377 C1 C2 H9 111.377
C2 C1 H5 110.941 C2 C1 H6 111.157
C2 C1 H7 111.157 C2 C3 H10 116.185
C3 C2 H8 107.449 C3 C2 H9 107.449
O4 C3 H10 119.760 H5 C1 H6 108.064
H5 C1 H7 108.064 H6 C1 H7 107.302
H8 C2 H9 104.370

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