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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

HF/Def2TZVPP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5910   0.5910 0.0000 0.0000
C2 0.0000 0.0000 -0.5910   -0.5910 0.0000 0.0000
C3 0.0000 0.0000 2.0563   2.0563 0.0000 0.0000
C4 0.0000 0.0000 -2.0563   -2.0563 0.0000 0.0000
H5 0.0000 1.0129 2.4375   2.4375 0.2731 0.9753
H6 -0.8772 -0.5064 2.4375   2.4375 -0.9812 -0.2512
H7 0.8772 -0.5064 2.4375   2.4375 0.7081 -0.7242
H8 0.0000 1.0129 -2.4375   -2.4375 0.2731 0.9753
H9 0.8772 -0.5064 -2.4375   -2.4375 0.7081 -0.7242
H10 -0.8772 -0.5064 -2.4375   -2.4375 -0.9812 -0.2512
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1821 1.4652 2.6473 2.1060 2.1060 2.1060 3.1935 3.1935 3.1935
C2 1.1821 2.6473 1.4652 3.1935 3.1935 3.1935 2.1060 2.1060 2.1060
C3 1.4652 2.6473 4.1125 1.0822 1.0822 1.0822 4.6065 4.6065 4.6065
C4 2.6473 1.4652 4.1125 4.6065 4.6065 4.6065 1.0822 1.0822 1.0822
H5 2.1060 3.1935 1.0822 4.6065 1.7543 1.7543 4.8751 5.1811 5.1811
H6 2.1060 3.1935 1.0822 4.6065 1.7543 1.7543 5.1811 5.1811 4.8751
H7 2.1060 3.1935 1.0822 4.6065 1.7543 1.7543 5.1811 4.8751 5.1811
H8 3.1935 2.1060 4.6065 1.0822 4.8751 5.1811 5.1811 1.7543 1.7543
H9 3.1935 2.1060 4.6065 1.0822 5.1811 5.1811 4.8751 1.7543 1.7543
H10 3.1935 2.1060 4.6065 1.0822 5.1811 4.8751 5.1811 1.7543 1.7543
Maximum atom distance is 5.1811Å between atoms H6 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 110.628 C1 C3 H6 110.628
C1 C3 H7 110.628 C2 C4 H8 110.628
C2 C4 H9 110.628 C2 C4 H10 110.628
H5 C3 H6 108.291 H5 C3 H7 108.291
H6 C3 H7 108.291 H8 C4 H9 108.291
H8 C4 H10 108.291 H9 C4 H10 108.291

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