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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

M06-2X/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4329 0.4012 0.0000   -1.3545 0.6161 0.0000
C2 0.0000 0.9466 0.0000   -0.6097 -0.7240 0.0000
C3 -1.0033 -0.1883 0.0000   0.8887 -0.5022 0.0000
O4 -0.6852 -1.3741 0.0000   1.4092 0.6097 0.0000
H5 2.1633 1.2134 0.0000   -2.4363 0.4653 0.0000
H6 1.5955 -0.2251 0.8811   -1.0754 1.1999 0.8811
H7 1.5955 -0.2251 -0.8811   -1.0754 1.1999 -0.8811
H8 -0.1948 1.5745 0.8804   -0.8652 -1.3299 0.8804
H9 -0.1948 1.5745 -0.8804   -0.8652 -1.3299 -0.8804
H10 -2.0609 0.1240 0.0000   1.4965 -1.4224 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5332 2.5065 2.7637 1.0923 1.0932 1.0932 2.1912 2.1912 3.5048
C2 1.5332 1.5148 2.4197 2.1796 2.1667 2.1667 1.0988 1.0988 2.2190
C3 2.5065 1.5148 1.2277 3.4629 2.7443 2.7443 2.1299 2.1299 1.1028
O4 2.7637 2.4197 1.2277 3.8482 2.7015 2.7015 3.1161 3.1161 2.0340
H5 1.0923 2.1796 3.4629 3.8482 1.7799 1.7799 2.5429 2.5429 4.3624
H6 1.0932 2.1667 2.7443 2.7015 1.7799 1.7622 2.5385 3.0898 3.7773
H7 1.0932 2.1667 2.7443 2.7015 1.7799 1.7622 3.0898 2.5385 3.7773
H8 2.1912 1.0988 2.1299 3.1161 2.5429 2.5385 3.0898 1.7608 2.5222
H9 2.1912 1.0988 2.1299 3.1161 2.5429 3.0898 2.5385 1.7608 2.5222
H10 3.5048 2.2190 1.1028 2.0340 4.3624 3.7773 3.7773 2.5222 2.5222
Maximum atom distance is 4.3624Å 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 110.641 C2 C3 O4 123.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.655 C1 C2 H9 111.655
C2 C1 H5 111.125 C2 C1 H6 110.047
C2 C1 H7 110.047 C2 C3 H10 115.026
C3 C2 H8 108.103 C3 C2 H9 108.103
O4 C3 H10 121.470 H5 C1 H6 109.060
H5 C1 H7 109.060 H6 C1 H7 107.417
H8 C2 H9 106.494

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