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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3161 0.5691 2.1738   2.1485 0.4572 0.5691
H2 0.3161 0.5691 -2.1738   -2.1898 0.1736 0.5691
H3 -1.0342 1.3442 -1.3237   -1.2534 -1.1184 1.3442
H4 -1.0342 1.3442 1.3237   1.3883 -0.9457 1.3442
H5 0.5786 2.0710 1.2674   1.2269 0.6600 2.0710
H6 0.5786 2.0710 -1.2674   -1.3024 0.4947 2.0710
C7 0.0376 1.1193 -1.2697   -1.2695 -0.0453 1.1193
C8 0.0376 1.1193 1.2697   1.2646 0.1204 1.1193
H9 1.4282 0.0368 0.0000   -0.0932 1.4251 0.0368
C10 0.3696 0.3160 0.0000   -0.0241 0.3688 0.3160
C11 -0.4303 -0.9717 0.0000   0.0281 -0.4294 -0.9717
H12 -1.5370 -0.8167 0.0000   0.1003 -1.5337 -0.8167
O13 0.0376 -2.0857 0.0000   -0.0025 0.0375 -2.0857
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 H9 C10 C11 H12 O13
H1 4.3475 3.8283 1.7739 1.7737 3.7638 3.4982 1.0943 2.4991 2.1891 2.7670 3.1749 3.4425
H2 4.3475 1.7739 3.8283 3.7638 1.7737 1.0943 3.4982 2.4991 2.1891 2.7670 3.1749 3.4425
H3 3.8283 1.7739 2.6473 3.1373 1.7699 1.0965 2.8152 3.0862 2.1863 2.7350 2.5834 3.8294
H4 1.7739 3.8283 2.6473 1.7699 3.1373 2.8152 1.0965 3.0862 2.1863 2.7350 2.5834 3.8294
H5 1.7737 3.7638 3.1373 1.7699 2.5347 2.7632 1.0948 2.5429 2.1749 3.4470 3.7975 4.3791
H6 3.7638 1.7737 1.7699 3.1373 2.5347 1.0948 2.7632 2.5429 2.1749 3.4470 3.7975 4.3791
C7 3.4982 1.0943 1.0965 2.8152 2.7632 1.0948 2.5394 2.1720 1.5387 2.4906 2.7999 3.4473
C8 1.0943 3.4982 2.8152 1.0965 1.0948 2.7632 2.5394 2.1720 1.5387 2.4906 2.7999 3.4473
H9 2.4991 2.4991 3.0862 3.0862 2.5429 2.5429 2.1720 2.1720 1.0948 2.1144 3.0856 2.5374
C10 2.1891 2.1891 2.1863 2.1863 2.1749 2.1749 1.5387 1.5387 1.0948 1.5158 2.2176 2.4244
C11 2.7670 2.7670 2.7350 2.7350 3.4470 3.4470 2.4906 2.4906 2.1144 1.5158 1.1175 1.2082
H12 3.1749 3.1749 2.5834 2.5834 3.7975 3.7975 2.7999 2.7999 3.0856 2.2176 1.1175 2.0223
O13 3.4425 3.4425 3.8294 3.8294 4.3791 4.3791 3.4473 3.4473 2.5374 2.4244 1.2082 2.0223
Maximum atom distance is 4.3791Å 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 111.213 C7 C10 C11 109.247
C8 C10 C11 109.247 C10 C11 O13 125.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 H4 108.134 H1 C8 H5 108.245
H1 C8 C10 111.369 H2 C7 H3 108.134
H2 C7 H6 108.245 H2 C7 C10 111.369
H3 C7 H6 107.745 H3 C7 C10 111.011
H4 C8 H5 107.745 H4 C8 C10 111.011
H5 C8 C10 110.212 H6 C7 C10 110.212
C7 C10 H9 109.982 C8 C10 H9 109.982
H9 C10 C11 107.073 C10 C11 H12 113.874
H12 C11 O13 120.756

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