return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2CHO (Propanal) 1A' CS

1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4480 0.4164 0.0000   1.3721 -0.6224 0.0000
C2 0.0000 0.9517 0.0000   0.6173 0.7243 0.0000
C3 -1.0117 -0.1889 0.0000   -0.8925 0.5125 0.0000
O4 -0.6967 -1.3995 0.0000   -1.4380 -0.6132 0.0000
H5 2.1666 1.2411 0.0000   2.4540 -0.4609 0.0000
H6 1.6197 -0.2047 0.8834   1.0999 -1.2064 0.8834
H7 1.6197 -0.2047 -0.8834   1.0999 -1.2064 -0.8834
H8 -0.1907 1.5789 0.8820   0.8790 1.3253 0.8820
H9 -0.1907 1.5789 -0.8820   0.8790 1.3253 -0.8820
H10 -2.0689 0.1315 0.0000   -1.4892 1.4422 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5438 2.5331 2.8101 1.0939 1.0934 1.0934 2.1943 2.1943 3.5284
C2 1.5438 1.5246 2.4522 2.1859 2.1774 2.1774 1.0989 1.0989 2.2255
C3 2.5331 1.5246 1.2510 3.4852 2.7758 2.7758 2.1393 2.1393 1.1047
O4 2.8101 2.4522 1.2510 3.8950 2.7520 2.7520 3.1472 3.1472 2.0560
H5 1.0939 2.1859 3.4852 3.8950 1.7804 1.7804 2.5395 2.5395 4.3785
H6 1.0934 2.1774 2.7758 2.7520 1.7804 1.7667 2.5414 3.0944 3.8078
H7 1.0934 2.1774 2.7758 2.7520 1.7804 1.7667 3.0944 2.5414 3.8078
H8 2.1943 1.0989 2.1393 3.1472 2.5395 2.5414 3.0944 1.7640 2.5299
H9 2.1943 1.0989 2.1393 3.1472 2.5395 3.0944 2.5414 1.7640 2.5299
H10 3.5284 2.2255 1.1047 2.0560 4.3785 3.8078 3.8078 2.5299 2.5299
Maximum atom distance is 4.3785Å 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 111.286 C2 C3 O4 123.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.143 C1 C2 H9 111.143
C2 C1 H5 110.778 C2 C1 H6 110.136
C2 C1 H7 110.136 C2 C3 H10 114.714
C3 C2 H8 108.166 C3 C2 H9 108.166
O4 C3 H10 121.447 H5 C1 H6 108.969
H5 C1 H7 108.969 H6 C1 H7 107.786
H8 C2 H9 106.757

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