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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/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4656 0.4591 0.0000   1.4192 -0.5872 0.0000
C2 0.0000 0.9200 0.0000   0.5897 0.7061 0.0000
C3 -1.0039 -0.2241 0.0000   -0.9141 0.4716 0.0000
O4 -0.7197 -1.3907 0.0000   -1.4439 -0.6060 0.0000
H5 2.1325 1.3229 0.0000   2.4847 -0.3517 0.0000
H6 1.6818 -0.1463 0.8800   1.1970 -1.1903 0.8800
H7 1.6818 -0.1463 -0.8800   1.1970 -1.1903 -0.8800
H8 -0.2231 1.5404 0.8727   0.8162 1.3253 0.8727
H9 -0.2231 1.5404 -0.8727   0.8162 1.3253 -0.8727
H10 -2.0625 0.0847 0.0000   -1.5287 1.3871 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5364 2.5623 2.8631 1.0912 1.0897 1.0897 2.1870 2.1870 3.5479
C2 1.5364 1.5220 2.4201 2.1702 2.1771 2.1771 1.0938 1.0938 2.2252
C3 2.5623 1.5220 1.2007 3.4971 2.8273 2.8273 2.1177 2.1177 1.1027
O4 2.8631 2.4201 1.2007 3.9368 2.8443 2.8443 3.0983 3.0983 1.9949
H5 1.0912 2.1702 3.4971 3.9368 1.7708 1.7708 2.5215 2.5215 4.3739
H6 1.0897 2.1771 2.8273 2.8443 1.7708 1.7600 2.5443 3.0896 3.8532
H7 1.0897 2.1771 2.8273 2.8443 1.7708 1.7600 3.0896 2.5443 3.8532
H8 2.1870 1.0938 2.1177 3.0983 2.5215 2.5443 3.0896 1.7454 2.5028
H9 2.1870 1.0938 2.1177 3.0983 2.5215 3.0896 2.5443 1.7454 2.5028
H10 3.5479 2.2252 1.1027 1.9949 4.3739 3.8532 3.8532 2.5028 2.5028
Maximum atom distance is 4.3739Å 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 113.812 C2 C3 O4 125.041
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.393 C1 C2 H9 111.393
C2 C1 H5 110.211 C2 C1 H6 110.845
C2 C1 H7 110.845 C2 C3 H10 115.009
C3 C2 H8 106.967 C3 C2 H9 106.967
O4 C3 H10 119.950 H5 C1 H6 108.572
H5 C1 H7 108.572 H6 C1 H7 107.711
H8 C2 H9 105.855

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