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Geometry for CHOCH(CH3)CH3 (Propanal, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 INChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 -0.2232 0.5936 2.1660
H2 -0.2232 0.5936 -2.1660
H3 -1.6973 0.1116 -1.3062
H4 -1.6973 0.1116 1.3062
H5 -1.1648 1.7977 1.2702
H6 -1.1648 1.7977 -1.2702
C7 -0.8168 0.7611 -1.2631
C8 -0.8168 0.7611 1.2631
H9 0.9103 1.0919 0.0000
C10 0.0000 0.4835 0.0000
C11 0.4401 -0.9568 0.0000
H12 -0.3948 -1.6932 0.0000
O13 1.6020 -1.3373 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.3320 3.8028 1.7733 1.7716 3.7608 3.4841 1.0934 2.4949 2.1803 2.7450 3.1544 3.4280
H2 4.3320 1.7733 3.8028 3.7608 1.7716 1.0934 3.4841 2.4949 2.1803 2.7450 3.1544 3.4280
H3 3.8028 1.7733 2.6124 3.1247 1.7685 1.0950 2.7925 3.0768 2.1738 2.7232 2.5807 3.8329
H4 1.7733 3.8028 2.6124 1.7685 3.1247 2.7925 1.0950 3.0768 2.1738 2.7232 2.5807 3.8329
H5 1.7716 3.7608 3.1247 1.7685 2.5404 2.7591 1.0934 2.5333 2.1673 3.4316 3.7937 4.3699
H6 3.7608 1.7716 1.7685 3.1247 2.5404 1.0934 2.7591 2.5333 2.1673 3.4316 3.7937 4.3699
C7 3.4841 1.0934 1.0950 2.7925 2.7591 1.0934 2.5261 2.1651 1.5295 2.4751 2.7923 3.4422
C8 1.0934 3.4841 2.7925 1.0950 1.0934 2.7591 2.5261 2.1651 1.5295 2.4751 2.7923 3.4422
H9 2.4949 2.4949 3.0768 3.0768 2.5333 2.5333 2.1651 2.1651 1.0949 2.1019 3.0757 2.5257
C10 2.1803 2.1803 2.1738 2.1738 2.1673 2.1673 1.5295 1.5295 1.0949 1.5060 2.2122 2.4252
C11 2.7450 2.7450 2.7232 2.7232 3.4316 3.4316 2.4751 2.4751 2.1019 1.5060 1.1133 1.2226
H12 3.1544 3.1544 2.5807 2.5807 3.7937 3.7937 2.7923 2.7923 3.0757 2.2122 1.1133 2.0283
O13 3.4280 3.4280 3.8329 3.8329 4.3699 4.3699 3.4422 3.4422 2.5257 2.4252 1.2226 2.0283
Maximum atom distance is 4.3699Å between atoms H5 and O13.
picture of Propanal, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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