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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4464 0.4511 0.0000   -1.3938 0.5942 0.0000
C2 0.0000 0.9136 0.0000   -0.5922 -0.6956 0.0000
C3 -0.9958 -0.2136 0.0000   0.8967 -0.4829 0.0000
O4 -0.7039 -1.3853 0.0000   1.4340 0.5985 0.0000
H5 2.1286 1.3035 0.0000   -2.4658 0.3874 0.0000
H6 1.6577 -0.1610 0.8787   -1.1578 1.1972 0.8787
H7 1.6577 -0.1610 -0.8787   -1.1578 1.1972 -0.8787
H8 -0.2272 1.5457 0.8696   -0.8290 -1.3242 0.8696
H9 -0.2272 1.5457 -0.8696   -0.8290 -1.3242 -0.8696
H10 -2.0620 0.1030 0.0000   1.5033 -1.4151 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5185 2.5311 2.8278 1.0918 1.0915 1.0915 2.1806 2.1806 3.5257
C2 1.5185 1.5041 2.4042 2.1640 2.1621 2.1621 1.0988 1.0988 2.2156
C3 2.5311 1.5041 1.2075 3.4733 2.7957 2.7957 2.1076 2.1076 1.1122
O4 2.8278 2.4042 1.2075 3.9055 2.8015 2.8015 3.0942 3.0942 2.0148
H5 1.0918 2.1640 3.4733 3.9055 1.7716 1.7716 2.5228 2.5228 4.3592
H6 1.0915 2.1621 2.7957 2.8015 1.7716 1.7574 2.5427 3.0857 3.8312
H7 1.0915 2.1621 2.7957 2.8015 1.7716 1.7574 3.0857 2.5427 3.8312
H8 2.1806 1.0988 2.1076 3.0942 2.5228 2.5427 3.0857 1.7391 2.4907
H9 2.1806 1.0988 2.1076 3.0942 2.5228 3.0857 2.5427 1.7391 2.4907
H10 3.5257 2.2156 1.1122 2.0148 4.3592 3.8312 3.8312 2.4907 2.4907
Maximum atom distance is 4.3592Å 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 113.729 C2 C3 O4 124.552
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.849 C1 C2 H9 111.849
C2 C1 H5 110.941 C2 C1 H6 110.800
C2 C1 H7 110.800 C2 C3 H10 114.920
C3 C2 H8 107.110 C3 C2 H9 107.110
O4 C3 H10 120.528 H5 C1 H6 108.476
H5 C1 H7 108.476 H6 C1 H7 107.226
H8 C2 H9 104.633

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