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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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4781 0.4863 0.0000   1.4274 -0.6195 0.0000
C2 0.0000 0.9555 0.0000   0.6353 0.7138 0.0000
C3 -1.0232 -0.2342 0.0000   -0.9200 0.5053 0.0000
O4 -0.7176 -1.4554 0.0000   -1.5037 -0.6100 0.0000
H5 2.1631 1.3546 0.0000   2.5164 -0.4263 0.0000
H6 1.6888 -0.1283 0.8948   1.1762 -1.2187 0.8948
H7 1.6888 -0.1283 -0.8948   1.1762 -1.2187 -0.8948
H8 -0.2133 1.5863 0.8911   0.8953 1.3267 0.8911
H9 -0.2133 1.5863 -0.8911   0.8953 1.3267 -0.8911
H10 -2.1025 0.1267 0.0000   -1.4863 1.4926 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5508 2.6030 2.9311 1.1060 1.1058 1.1058 2.2056 2.2056 3.5986
C2 1.5508 1.5692 2.5155 2.1996 2.1972 2.1972 1.1124 1.1124 2.2600
C3 2.6030 1.5692 1.2588 3.5604 2.8578 2.8578 2.1827 2.1827 1.1381
O4 2.9311 2.5155 1.2588 4.0243 2.8901 2.8901 3.2094 3.2094 2.1026
H5 1.1060 2.1996 3.5604 4.0243 1.7957 1.7957 2.5485 2.5485 4.4388
H6 1.1058 2.1972 2.8578 2.8901 1.7957 1.7895 2.5609 3.1221 3.9039
H7 1.1058 2.1972 2.8578 2.8901 1.7957 1.7895 3.1221 2.5609 3.9039
H8 2.2056 1.1124 2.1827 3.2094 2.5485 2.5609 3.1221 1.7821 2.5482
H9 2.2056 1.1124 2.1827 3.2094 2.5485 3.1221 2.5609 1.7821 2.5482
H10 3.5986 2.2600 1.1381 2.1026 4.4388 3.9039 3.9039 2.5482 2.5482
Maximum atom distance is 4.4388Å 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 113.083 C2 C3 O4 125.256
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.754 C1 C2 H9 110.754
C2 C1 H5 110.657 C2 C1 H6 110.478
C2 C1 H7 110.478 C2 C3 H10 112.206
C3 C2 H8 107.751 C3 C2 H9 107.751
O4 C3 H10 122.538 H5 C1 H6 108.560
H5 C1 H7 108.560 H6 C1 H7 108.030
H8 C2 H9 106.462

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