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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4542 0.4568 0.0000   -1.4049 0.5913 0.0000
C2 0.0000 0.9029 0.0000   -0.5836 -0.6890 0.0000
C3 -1.0012 -0.2137 0.0000   0.9021 -0.4840 0.0000
O4 -0.7114 -1.3823 0.0000   1.4362 0.5951 0.0000
H5 2.1240 1.3173 0.0000   -2.4721 0.3675 0.0000
H6 1.6802 -0.1470 0.8772   -1.1871 1.1981 0.8772
H7 1.6802 -0.1470 -0.8772   -1.1871 1.1981 -0.8772
H8 -0.2231 1.5373 0.8653   -0.8233 -1.3173 0.8653
H9 -0.2231 1.5373 -0.8653   -0.8233 -1.3173 -0.8653
H10 -2.0656 0.0841 0.0000   1.5219 -1.3991 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5211 2.5453 2.8412 1.0904 1.0887 1.0887 2.1748 2.1748 3.5395
C2 1.5211 1.4997 2.3934 2.1640 2.1668 2.1668 1.0959 1.0959 2.2220
C3 2.5453 1.4997 1.2040 3.4800 2.8220 2.8220 2.1024 2.1024 1.1053
O4 2.8412 2.3934 1.2040 3.9150 2.8311 2.8311 3.0840 3.0840 1.9960
H5 1.0904 2.1640 3.4800 3.9150 1.7637 1.7637 2.5111 2.5111 4.3672
H6 1.0887 2.1668 2.8220 2.8311 1.7637 1.7545 2.5415 3.0815 3.8540
H7 1.0887 2.1668 2.8220 2.8311 1.7637 1.7545 3.0815 2.5415 3.8540
H8 2.1748 1.0959 2.1024 3.0840 2.5111 2.5415 3.0815 1.7307 2.5011
H9 2.1748 1.0959 2.1024 3.0840 2.5111 3.0815 2.5415 1.7307 2.5011
H10 3.5395 2.2220 1.1053 1.9960 4.3672 3.8540 3.8540 2.5011 2.5011
Maximum atom distance is 4.3672Å 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 114.825 C2 C3 O4 124.194
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.369 C1 C2 H9 111.369
C2 C1 H5 110.840 C2 C1 H6 111.167
C2 C1 H7 111.167 C2 C3 H10 116.252
C3 C2 H8 107.164 C3 C2 H9 107.164
O4 C3 H10 119.555 H5 C1 H6 108.074
H5 C1 H7 108.074 H6 C1 H7 107.370
H8 C2 H9 104.300

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