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Geometry for CHOCH2CH2CH3 (Butanal) 1A' CS

1910171554
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2765 -0.3671 0.0000   -2.3032 0.1100 0.0000
H2 2.7967 -1.3173 0.0000   -2.9266 0.9960 0.0000
H3 2.5993 0.1857 0.8762   -2.5622 -0.4755 0.8762
H4 2.5993 0.1857 -0.8762   -2.5622 -0.4755 -0.8762
C5 0.7657 -0.5735 0.0000   -0.8250 0.4842 0.0000
H6 0.4719 -1.1550 -0.8658   -0.5982 1.0950 -0.8658
H7 0.4719 -1.1550 0.8658   -0.5982 1.0950 0.8658
C8 0.0000 0.7420 0.0000   0.0830 -0.7373 0.0000
H9 0.2605 1.3493 0.8653   -0.1079 -1.3700 0.8653
H10 0.2605 1.3493 -0.8653   -0.1079 -1.3700 -0.8653
C11 -1.4974 0.6004 0.0000   1.5552 -0.4290 0.0000
H12 -2.0478 1.5497 0.0000   2.2084 -1.3108 0.0000
O13 -2.0851 -0.4254 0.0000   2.0243 0.6561 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 O13
C1 1.0833 1.0851 1.0851 1.5248 2.1510 2.1510 2.5323 2.7855 2.7855 3.8959 4.7301 4.3619
H2 1.0833 1.7510 1.7510 2.1630 2.4861 2.4861 3.4731 3.7805 3.7805 4.7029 5.6293 4.9626
H3 1.0851 1.7510 1.7523 2.1694 3.0591 2.5147 2.7988 2.6123 3.1395 4.2098 4.9218 4.8046
H4 1.0851 1.7510 1.7523 2.1694 2.5147 3.0591 2.7988 3.1395 2.6123 4.2098 4.9218 4.8046
C5 1.5248 2.1630 2.1694 2.1694 1.0835 1.0835 1.5221 2.1682 2.1682 2.5494 3.5247 2.8546
H6 2.1510 2.4861 3.0591 2.5147 1.0835 1.7315 2.1380 3.0517 2.5133 2.7765 3.7966 2.7964
H7 2.1510 2.4861 2.5147 3.0591 1.0835 1.7315 2.1380 2.5133 3.0517 2.7765 3.7966 2.7964
C8 2.5323 3.4731 2.7988 2.7988 1.5221 2.1380 2.1380 1.0888 1.0888 1.5041 2.2014 2.3896
H9 2.7855 3.7805 2.6123 3.1395 2.1682 3.0517 2.5133 1.0888 1.7306 2.0976 2.4733 3.0659
H10 2.7855 3.7805 3.1395 2.6123 2.1682 2.5133 3.0517 1.0888 1.7306 2.0976 2.4733 3.0659
C11 3.8959 4.7029 4.2098 4.2098 2.5494 2.7765 2.7765 1.5041 2.0976 2.0976 1.0974 1.1821
H12 4.7301 5.6293 4.9218 4.9218 3.5247 3.7966 3.7966 2.2014 2.4733 2.4733 1.0974 1.9754
O13 4.3619 4.9626 4.8046 4.8046 2.8546 2.7964 2.7964 2.3896 3.0659 3.0659 1.1821 1.9754
Maximum atom distance is 5.6293Å between atoms H2 and H12.
picture of Butanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C8 112.422 C5 C8 C11 114.798
C8 C11 O13 125.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.955 C1 C5 H7 109.955
H2 C1 H3 107.698 H2 C1 H4 107.698
H2 C1 C5 110.921 H3 C1 H4 107.689
H3 C1 C5 111.330 H4 C1 C5 111.330
C5 C8 H9 111.207 C5 C8 H10 111.207
H6 C5 H7 106.073 H6 C5 C8 109.115
H7 C5 C8 109.115 C8 C11 H12 114.701
H9 C8 H10 105.258 H9 C8 C11 106.902
H10 C8 C11 106.902 H12 C11 O13 120.087

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