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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

mPW1PW91/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3065 0.5685 2.1736   1.3091 -1.7620 0.5685
H2 0.3065 0.5685 -2.1736   -1.7453 1.3313 0.5685
H3 -1.0268 1.3654 -1.3178   -0.1953 1.6591 1.3654
H4 -1.0268 1.3654 1.3178   1.6565 -0.2162 1.3654
H5 0.5984 2.0621 1.2678   0.4650 -1.3226 2.0621
H6 0.5984 2.0621 -1.2678   -1.3166 0.4817 2.0621
C7 0.0403 1.1215 -1.2686   -0.9200 0.8744 1.1215
C8 0.0403 1.1215 1.2686   0.8627 -0.9310 1.1215
H9 1.4210 0.0318 0.0000   -1.0111 -0.9984 0.0318
C10 0.3628 0.3142 0.0000   -0.2581 -0.2549 0.3142
C11 -0.4373 -0.9618 0.0000   0.3112 0.3073 -0.9618
H12 -1.5358 -0.8183 0.0000   1.0928 1.0791 -0.8183
O13 0.0403 -2.0972 0.0000   -0.0287 -0.0283 -2.0972
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.3471 3.8213 1.7735 1.7710 3.7629 3.4965 1.0934 2.5009 2.1891 2.7603 3.1689 3.4497
H2 4.3471 1.7735 3.8213 3.7629 1.7710 1.0934 3.4965 2.5009 2.1891 2.7603 3.1689 3.4497
H3 3.8213 1.7735 2.6356 3.1324 1.7689 1.0957 2.8085 3.0833 2.1846 2.7387 2.6009 3.8555
H4 1.7735 3.8213 2.6356 1.7689 3.1324 2.8085 1.0957 3.0833 2.1846 2.7387 2.6009 3.8555
H5 1.7710 3.7629 3.1324 1.7689 2.5357 2.7622 1.0937 2.5310 2.1721 3.4386 3.8025 4.3838
H6 3.7629 1.7710 1.7689 3.1324 2.5357 1.0937 2.7622 2.5310 2.1721 3.4386 3.8025 4.3838
C7 3.4965 1.0934 1.0957 2.8085 2.7622 1.0937 2.5373 2.1686 1.5379 2.4855 2.8029 3.4596
C8 1.0934 3.4965 2.8085 1.0957 1.0937 2.7622 2.5373 2.1686 1.5379 2.4855 2.8029 3.4596
H9 2.5009 2.5009 3.0833 3.0833 2.5310 2.5310 2.1686 2.1686 1.0952 2.1073 3.0766 2.5375
C10 2.1891 2.1891 2.1846 2.1846 2.1721 2.1721 1.5379 1.5379 1.0952 1.5061 2.2107 2.4328
C11 2.7603 2.7603 2.7387 2.7387 3.4386 3.4386 2.4855 2.4855 2.1073 1.5061 1.1078 1.2317
H12 3.1689 3.1689 2.6009 2.6009 3.8025 3.8025 2.8029 2.8029 3.0766 2.2107 1.1078 2.0297
O13 3.4497 3.4497 3.8555 3.8555 4.3838 4.3838 3.4596 3.4596 2.5375 2.4328 1.2317 2.0297
Maximum atom distance is 4.3838Å between atoms H5 and O13.
picture of Propanal, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C10 C8 111.157 C7 C10 C11 109.473
C8 C10 C11 109.473 C10 C11 O13 125.094
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 H4 108.213 H1 C8 H5 108.141
H1 C8 C10 111.478 H2 C7 H3 108.213
H2 C7 H6 108.141 H2 C7 C10 111.478
H3 C7 H6 107.789 H3 C7 C10 110.981
H4 C8 H5 107.789 H4 C8 C10 110.981
H5 C8 C10 110.113 H6 C7 C10 110.113
C7 C10 H9 109.749 C8 C10 H9 109.749
H9 C10 C11 107.150 C10 C11 H12 114.646
H12 C11 O13 120.260

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