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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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4991 0.7503 0.0000   1.2326 1.1362 0.0000
C2 0.0000 0.4942 0.0000   0.4621 -0.1750 0.0000
O3 -0.8356 1.3904 0.0000   1.0043 -1.2739 0.0000
C4 -0.4057 -0.9088 0.0000   -0.9936 -0.0575 0.0000
C5 -0.7385 -2.0738 0.0000   -2.2010 0.0439 0.0000
H6 1.6880 1.8271 0.0000   2.3066 0.9314 0.0000
H7 1.9608 0.2862 0.8820   0.9622 1.7323 0.8820
H8 1.9608 0.2862 -0.8820   0.9622 1.7323 -0.8820
H9 -1.0545 -3.0935 0.0000   -3.2665 0.1096 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 C5 H6 H7 H8 H9
C1 1.5208 2.4209 2.5260 3.6032 1.0933 1.0983 1.0983 4.6147
C2 1.5208 1.2253 1.4604 2.6721 2.1508 2.1601 2.1601 3.7394
O3 2.4209 1.2253 2.3390 3.4656 2.5611 3.1331 3.1331 4.4892
C4 2.5260 1.4604 2.3390 1.2117 3.4451 2.7940 2.7940 2.2790
C5 3.6032 2.6721 3.4656 1.2117 4.5941 3.6924 3.6924 1.0675
H6 1.0933 2.1508 2.5611 3.4451 4.5941 1.7963 1.7963 5.6333
H7 1.0983 2.1601 3.1331 2.7940 3.6924 1.7963 1.7640 4.6144
H8 1.0983 2.1601 3.1331 2.7940 3.6924 1.7963 1.7640 4.6144
H9 4.6147 3.7394 4.4892 2.2790 1.0675 5.6333 4.6144 4.6144
Maximum atom distance is 5.6333Å 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 123.300 C1 C2 C4 115.824
C2 C4 C5 179.813 O3 C2 C4 120.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.642 C2 C1 H7 110.071
C2 C1 H8 110.071 C4 C5 H9 178.725
H6 C1 H7 110.092 H6 C1 H8 110.092
H7 C1 H8 106.837

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