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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

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4557 0.4613 0.0000   1.4144 -0.5756 0.0000
C2 0.0000 0.9044 0.0000   0.5780 0.6955 0.0000
C3 -0.9940 -0.2267 0.0000   -0.9094 0.4609 0.0000
O4 -0.7177 -1.3768 0.0000   -1.4319 -0.6002 0.0000
H5 2.1112 1.3245 0.0000   2.4703 -0.3306 0.0000
H6 1.6787 -0.1379 0.8737   1.2029 -1.1790 0.8737
H7 1.6787 -0.1379 -0.8737   1.2029 -1.1790 -0.8737
H8 -0.2257 1.5236 0.8662   0.8002 1.3160 0.8662
H9 -0.2257 1.5236 -0.8662   0.8002 1.3160 -0.8662
H10 -2.0462 0.0848 0.0000   -1.5195 1.3730 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5216 2.5445 2.8464 1.0839 1.0827 1.0827 2.1693 2.1693 3.5221
C2 1.5216 1.5058 2.3914 2.1526 2.1605 2.1605 1.0884 1.0884 2.2042
C3 2.5445 1.5058 1.1828 3.4711 2.8133 2.8133 2.0986 2.0986 1.0974
O4 2.8464 2.3914 1.1828 3.9115 2.8356 2.8356 3.0666 3.0666 1.9752
H5 1.0839 2.1526 3.4711 3.9115 1.7576 1.7576 2.5002 2.5002 4.3383
H6 1.0827 2.1605 2.8133 2.8356 1.7576 1.7475 2.5273 3.0683 3.8325
H7 1.0827 2.1605 2.8133 2.8356 1.7576 1.7475 3.0683 2.5273 3.8325
H8 2.1693 1.0884 2.0986 3.0666 2.5002 2.5273 3.0683 1.7323 2.4768
H9 2.1693 1.0884 2.0986 3.0666 2.5002 3.0683 2.5273 1.7323 2.4768
H10 3.5221 2.2042 1.0974 1.9752 4.3383 3.8325 3.8325 2.4768 2.4768
Maximum atom distance is 4.3383Å 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 114.380 C2 C3 O4 125.183
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.349 C1 C2 H9 111.349
C2 C1 H5 110.285 C2 C1 H6 110.988
C2 C1 H7 110.988 C2 C3 H10 114.814
C3 C2 H8 106.886 C3 C2 H9 106.886
O4 C3 H10 120.003 H5 C1 H6 108.436
H5 C1 H7 108.436 H6 C1 H7 107.606
H8 C2 H9 105.464

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