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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4607 0.4618 0.0000   1.4125 -0.5932 0.0000
C2 0.0000 0.9076 0.0000   0.5873 0.6919 0.0000
C3 -1.0057 -0.2136 0.0000   -0.9049 0.4880 0.0000
O4 -0.7140 -1.3957 0.0000   -1.4475 -0.6020 0.0000
H5 2.1375 1.3281 0.0000   2.4891 -0.3708 0.0000
H6 1.6899 -0.1482 0.8831   1.1924 -1.2066 0.8831
H7 1.6899 -0.1482 -0.8831   1.1924 -1.2066 -0.8831
H8 -0.2275 1.5517 0.8704   0.8308 1.3302 0.8704
H9 -0.2275 1.5517 -0.8704   0.8308 1.3302 -0.8704
H10 -2.0805 0.0949 0.0000   -1.5247 1.4187 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5272 2.5572 2.8600 1.0994 1.0976 1.0976 2.1898 2.1898 3.5601
C2 1.5272 1.5061 2.4114 2.1785 2.1796 2.1796 1.1064 1.1064 2.2336
C3 2.5572 1.5061 1.2176 3.5010 2.8374 2.8374 2.1165 2.1165 1.1182
O4 2.8600 2.4114 1.2176 3.9434 2.8486 2.8486 3.1115 3.1115 2.0221
H5 1.0994 2.1785 3.5010 3.9434 1.7776 1.7776 2.5300 2.5300 4.3946
H6 1.0976 2.1796 2.8374 2.8486 1.7776 1.7663 2.5625 3.1050 3.8801
H7 1.0976 2.1796 2.8374 2.8486 1.7776 1.7663 3.1050 2.5625 3.8801
H8 2.1898 1.1064 2.1165 3.1115 2.5300 2.5625 3.1050 1.7407 2.5127
H9 2.1898 1.1064 2.1165 3.1115 2.5300 3.1050 2.5625 1.7407 2.5127
H10 3.5601 2.2336 1.1182 2.0221 4.3946 3.8801 3.8801 2.5127 2.5127
Maximum atom distance is 4.3946Å 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 114.922 C2 C3 O4 124.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.504 C1 C2 H9 111.504
C2 C1 H5 111.030 C2 C1 H6 111.223
C2 C1 H7 111.223 C2 C3 H10 115.880
C3 C2 H8 107.223 C3 C2 H9 107.223
O4 C3 H10 119.876 H5 C1 H6 108.025
H5 C1 H7 108.025 H6 C1 H7 107.148
H8 C2 H9 103.747

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