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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

QCISD/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4602 0.4576 0.0000   -1.4110 0.5922 0.0000
C2 0.0000 0.9219 0.0000   -0.5947 -0.7045 0.0000
C3 -1.0054 -0.2155 0.0000   0.9073 -0.4839 0.0000
O4 -0.7103 -1.3997 0.0000   1.4457 0.6114 0.0000
H5 2.1403 1.3256 0.0000   -2.4906 0.3677 0.0000
H6 1.6752 -0.1572 0.8894   -1.1787 1.2007 0.8894
H7 1.6752 -0.1572 -0.8894   -1.1787 1.2007 -0.8894
H8 -0.2285 1.5533 0.8812   -0.8273 -1.3343 0.8812
H9 -0.2285 1.5533 -0.8812   -0.8273 -1.3343 -0.8812
H10 -2.0797 0.0958 0.0000   1.5274 -1.4147 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5322 2.5559 2.8567 1.1027 1.1024 1.1024 2.1975 2.1975 3.5583
C2 1.5322 1.5181 2.4278 2.1781 2.1821 2.1821 1.1079 1.1079 2.2378
C3 2.5559 1.5181 1.2204 3.5030 2.8250 2.8250 2.1234 2.1234 1.1184
O4 2.8567 2.4278 1.2204 3.9438 2.8330 2.8330 3.1191 3.1191 2.0277
H5 1.1027 2.1781 3.5030 3.9438 1.7905 1.7905 2.5377 2.5377 4.3956
H6 1.1024 2.1821 2.8250 2.8330 1.7905 1.7789 2.5593 3.1121 3.8671
H7 1.1024 2.1821 2.8250 2.8330 1.7905 1.7789 3.1121 2.5593 3.8671
H8 2.1975 1.1079 2.1234 3.1191 2.5377 2.5593 3.1121 1.7624 2.5155
H9 2.1975 1.1079 2.1234 3.1191 2.5377 3.1121 2.5593 1.7624 2.5155
H10 3.5583 2.2378 1.1184 2.0277 4.3956 3.8671 3.8671 2.5155 2.5155
Maximum atom distance is 4.3956Å 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 113.838 C2 C3 O4 124.528
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.670 C1 C2 H9 111.670
C2 C1 H5 110.443 C2 C1 H6 110.784
C2 C1 H7 110.784 C2 C3 H10 115.318
C3 C2 H8 106.881 C3 C2 H9 106.881
O4 C3 H10 120.153 H5 C1 H6 108.582
H5 C1 H7 108.582 H6 C1 H7 107.574
H8 C2 H9 105.385

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