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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

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.2887 -0.3558 0.0000   -2.3119 0.1411 0.0000
H2 2.8002 -1.3243 0.0000   -2.9113 1.0577 0.0000
H3 2.6060 0.2021 0.8883   -2.5759 -0.4439 0.8883
H4 2.6060 0.2021 -0.8883   -2.5759 -0.4439 -0.8883
C5 0.7527 -0.5487 0.0000   -0.8005 0.4763 0.0000
H6 0.4452 -1.1252 -0.8792   -0.5481 1.0788 -0.8792
H7 0.4452 -1.1252 0.8792   -0.5481 1.0788 0.8792
C8 0.0000 0.7986 0.0000   0.0744 -0.7951 0.0000
H9 0.2742 1.3953 0.8827   -0.1431 -1.4148 0.8827
H10 0.2742 1.3953 -0.8827   -0.1431 -1.4148 -0.8827
C11 -1.5104 0.6035 0.0000   1.5600 -0.4602 0.0000
H12 -2.1009 1.5379 0.0000   2.2350 -1.3355 0.0000
O13 -2.0670 -0.5179 0.0000   2.0098 0.7081 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 O13
C1 1.0952 1.0959 1.0959 1.5480 2.1825 2.1825 2.5633 2.8113 2.8113 3.9183 4.7806 4.3587
H2 1.0952 1.7767 1.7767 2.1895 2.5216 2.5216 3.5139 3.8152 3.8152 4.7220 5.6756 4.9335
H3 1.0959 1.7767 1.7765 2.1881 3.0911 2.5359 2.8171 2.6194 3.1618 4.2302 4.9727 4.8108
H4 1.0959 1.7767 1.7765 2.1881 2.5359 3.0911 2.8171 3.1618 2.6194 4.2302 4.9727 4.8108
C5 1.5480 2.1895 2.1881 2.1881 1.0954 1.0954 1.5433 2.1880 2.1880 2.5395 3.5351 2.8198
H6 2.1825 2.5216 3.0911 2.5359 1.0954 1.7584 2.1615 3.0800 2.5263 2.7542 3.7878 2.7300
H7 2.1825 2.5216 2.5359 3.0911 1.0954 1.7584 2.1615 2.5263 3.0800 2.7542 3.7878 2.7300
C8 2.5633 3.5139 2.8171 2.8171 1.5433 2.1615 2.1615 1.1002 1.1002 1.5229 2.2272 2.4506
H9 2.8113 3.8152 2.6194 3.1618 2.1880 3.0800 2.5263 1.1002 1.7654 2.1426 2.5378 3.1497
H10 2.8113 3.8152 3.1618 2.6194 2.1880 2.5263 3.0800 1.1002 1.7654 2.1426 2.5378 3.1497
C11 3.9183 4.7220 4.2302 4.2302 2.5395 2.7542 2.7542 1.5229 2.1426 2.1426 1.1053 1.2519
H12 4.7806 5.6756 4.9727 4.9727 3.5351 3.7878 3.7878 2.2272 2.5378 2.5378 1.1053 2.0560
O13 4.3587 4.9335 4.8108 4.8108 2.8198 2.7300 2.7300 2.4506 3.1497 3.1497 1.2519 2.0560
Maximum atom distance is 5.6756Å 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 112.030 C5 C8 C11 111.828
C8 C11 O13 123.760
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.127 C1 C5 H7 110.127
H2 C1 H3 108.357 H2 C1 H4 108.357
H2 C1 C5 110.684 H3 C1 H4 108.293
H3 C1 C5 110.534 H4 C1 C5 110.534
C5 C8 H9 110.607 C5 C8 H10 110.607
H6 C5 H7 106.770 H6 C5 C8 108.816
H7 C5 C8 108.816 C8 C11 H12 114.929
H9 C8 H10 106.704 H9 C8 C11 108.462
H10 C8 C11 108.462 H12 C11 O13 121.311

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