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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

MP3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4902 0.7211 0.0000   0.1461 1.6491 0.0000
C2 0.0000 0.5036 0.0000   0.4709 0.1785 0.0000
O3 -0.8020 1.3976 0.0000   1.5912 -0.2545 0.0000
C4 -0.4317 -0.8977 0.0000   -0.6864 -0.7218 0.0000
C5 -0.7427 -2.0575 0.0000   -1.6607 -1.4238 0.0000
H6 1.7034 1.7853 0.0000   1.0657 2.2256 0.0000
H7 1.9292 0.2469 0.8776   -0.4529 1.8914 0.8776
H8 1.9292 0.2469 -0.8776   -0.4529 1.8914 -0.8776
H9 -1.0410 -3.0772 0.0000   -2.5085 -2.0641 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 C5 H6 H7 H8 H9
C1 1.5060 2.3900 2.5128 3.5647 1.0853 1.0898 1.0898 4.5645
C2 1.5060 1.2010 1.4663 2.6667 2.1317 2.1349 2.1349 3.7291
O3 2.3900 1.2010 2.3250 3.4557 2.5351 3.0909 3.0909 4.4812
C4 2.5128 1.4663 2.3250 1.2008 3.4288 2.7666 2.7666 2.2631
C5 3.5647 2.6667 3.4557 1.2008 4.5553 3.6359 3.6359 1.0624
H6 1.0853 2.1317 2.5351 3.4288 4.5553 1.7855 1.7855 5.5835
H7 1.0898 2.1349 3.0909 2.7666 3.6359 1.7855 1.7553 4.5434
H8 1.0898 2.1349 3.0909 2.7666 3.6359 1.7855 1.7553 4.5434
H9 4.5645 3.7291 4.4812 2.2631 1.0624 5.5835 4.5434 4.5434
Maximum atom distance is 5.5835Å 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 123.588 C1 C2 C4 115.426
C2 C4 C5 177.891 O3 C2 C4 120.986
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.629 C2 C1 H7 109.614
C2 C1 H8 109.614 C4 C5 H9 178.707
H6 C1 H7 110.337 H6 C1 H8 110.337
H7 C1 H8 107.276

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