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Geometry for CH3COCCH (3-butyn-2-one) 1A' CS

1910171554
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 INChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N

PBE1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4837 0.7297 0.0000   1.2051 1.1321 0.0000
C2 0.0000 0.4981 0.0000   0.4663 -0.1753 0.0000
O3 -0.8156 1.3887 0.0000   1.0130 -1.2521 0.0000
C4 -0.4124 -0.8976 0.0000   -0.9853 -0.0701 0.0000
C5 -0.7361 -2.0556 0.0000   -2.1832 0.0343 0.0000
H6 1.6882 1.7993 0.0000   2.2782 0.9472 0.0000
H7 1.9335 0.2599 0.8790   0.9236 1.7184 0.8790
H8 1.9335 0.2599 -0.8790   0.9236 1.7184 -0.8790
H9 -1.0416 -3.0762 0.0000   -3.2460 0.1073 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 C5 H6 H7 H8 H9
C1 1.5016 2.3919 2.4986 3.5616 1.0890 1.0935 1.0935 4.5674
C2 1.5016 1.2077 1.4554 2.6577 2.1314 2.1373 2.1373 3.7229
O3 2.3919 1.2077 2.3217 3.4453 2.5373 3.0992 3.0992 4.4706
C4 2.4986 1.4554 2.3217 1.2024 3.4184 2.7596 2.7596 2.2676
C5 3.5616 2.6577 3.4453 1.2024 4.5538 3.6416 3.6416 1.0653
H6 1.0890 2.1314 2.5373 3.4184 4.5538 1.7895 1.7895 5.5876
H7 1.0935 2.1373 3.0992 2.7596 3.6416 1.7895 1.7580 4.5556
H8 1.0935 2.1373 3.0992 2.7596 3.6416 1.7895 1.7580 4.5556
H9 4.5674 3.7229 4.4706 2.2676 1.0653 5.5876 4.5556 4.5556
Maximum atom distance is 5.5876Å between atoms H6 and H9.
picture of 3-butyn-2-one
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 123.612 C1 C2 C4 115.330
C2 C4 C5 179.160 O3 C2 C4 121.058
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.696 C2 C1 H7 109.890
C2 C1 H8 109.890 C4 C5 H9 178.952
H6 C1 H7 110.165 H6 C1 H8 110.165
H7 C1 H8 107.000

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