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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-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4538 0.4510 0.0000   -1.4003 0.5966 0.0000
C2 0.0000 0.9102 0.0000   -0.5888 -0.6941 0.0000
C3 -1.0043 -0.2098 0.0000   0.9016 -0.4897 0.0000
O4 -0.7088 -1.3848 0.0000   1.4364 0.5975 0.0000
H5 2.1302 1.3075 0.0000   -2.4702 0.3811 0.0000
H6 1.6742 -0.1556 0.8779   -1.1760 1.2017 0.8779
H7 1.6742 -0.1556 -0.8779   -1.1760 1.2017 -0.8779
H8 -0.2187 1.5441 0.8674   -0.8322 -1.3190 0.8674
H9 -0.2187 1.5441 -0.8674   -0.8322 -1.3190 -0.8674
H10 -2.0675 0.0860 0.0000   1.5210 -1.4031 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5246 2.5454 2.8367 1.0914 1.0896 1.0896 2.1782 2.1782 3.5401
C2 1.5246 1.5044 2.4020 2.1669 2.1701 2.1701 1.0964 1.0964 2.2258
C3 2.5454 1.5044 1.2116 3.4825 2.8192 2.8192 2.1085 2.1085 1.1036
O4 2.8367 2.4020 1.2116 3.9126 2.8214 2.8214 3.0937 3.0937 2.0023
H5 1.0914 2.1669 3.4825 3.9126 1.7661 1.7661 2.5151 2.5151 4.3718
H6 1.0896 2.1701 2.8192 2.8214 1.7661 1.7559 2.5440 3.0852 3.8509
H7 1.0896 2.1701 2.8192 2.8214 1.7661 1.7559 3.0852 2.5440 3.8509
H8 2.1782 1.0964 2.1085 3.0937 2.5151 2.5440 3.0852 1.7348 2.5093
H9 2.1782 1.0964 2.1085 3.0937 2.5151 3.0852 2.5440 1.7348 2.5093
H10 3.5401 2.2258 1.1036 2.0023 4.3718 3.8509 3.8509 2.5093 2.5093
Maximum atom distance is 4.3718Å 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 114.351 C2 C3 O4 123.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.371 C1 C2 H9 111.371
C2 C1 H5 110.769 C2 C1 H6 111.134
C2 C1 H7 111.134 C2 C3 H10 116.336
C3 C2 H8 107.294 C3 C2 H9 107.294
O4 C3 H10 119.667 H5 C1 H6 108.148
H5 C1 H7 108.148 H6 C1 H7 107.365
H8 C2 H9 104.585

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