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Geometry for CH3CCCH3 (2-Butyne) 1A1' D3H

1910171554
InChI=1S/C4H6/c1-3-4-2/h1-2H3 INChIKey=XNMQEEKYCVKGBD-UHFFFAOYSA-N

B3LYP/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6071   0.6071 0.0000 0.0000
C2 0.0000 0.0000 -0.6071   -0.6071 0.0000 0.0000
C3 0.0000 0.0000 2.0706   2.0706 0.0000 0.0000
C4 0.0000 0.0000 -2.0706   -2.0706 0.0000 0.0000
H5 0.0000 1.0263 2.4657   2.4657 1.0263 0.0000
H6 -0.8888 -0.5131 2.4657   2.4657 -0.5131 -0.8888
H7 0.8888 -0.5131 2.4657   2.4657 -0.5131 0.8888
H8 0.0000 1.0263 -2.4657   -2.4657 1.0263 0.0000
H9 0.8888 -0.5131 -2.4657   -2.4657 -0.5131 0.8888
H10 -0.8888 -0.5131 -2.4657   -2.4657 -0.5131 -0.8888
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2143 1.4635 2.6778 2.1230 2.1230 2.1230 3.2397 3.2397 3.2397
C2 1.2143 2.6778 1.4635 3.2397 3.2397 3.2397 2.1230 2.1230 2.1230
C3 1.4635 2.6778 4.1413 1.0997 1.0997 1.0997 4.6509 4.6509 4.6509
C4 2.6778 1.4635 4.1413 4.6509 4.6509 4.6509 1.0997 1.0997 1.0997
H5 2.1230 3.2397 1.0997 4.6509 1.7776 1.7776 4.9313 5.2419 5.2419
H6 2.1230 3.2397 1.0997 4.6509 1.7776 1.7776 5.2419 5.2419 4.9313
H7 2.1230 3.2397 1.0997 4.6509 1.7776 1.7776 5.2419 4.9313 5.2419
H8 3.2397 2.1230 4.6509 1.0997 4.9313 5.2419 5.2419 1.7776 1.7776
H9 3.2397 2.1230 4.6509 1.0997 5.2419 5.2419 4.9313 1.7776 1.7776
H10 3.2397 2.1230 4.6509 1.0997 5.2419 4.9313 5.2419 1.7776 1.7776
Maximum atom distance is 5.2419Å between atoms H5 and H9.
picture of 2-Butyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 111.051 C1 C3 H6 111.051
C1 C3 H7 111.051 C2 C4 H8 111.051
C2 C4 H9 111.051 C2 C4 H10 111.051
H5 C3 H6 107.846 H5 C3 H7 107.846
H6 C3 H7 107.846 H8 C4 H9 107.846
H8 C4 H10 107.846 H9 C4 H10 107.846

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