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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/CEP-121G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6126   0.6126 0.0000 0.0000
C2 0.0000 0.0000 -0.6126   -0.6126 0.0000 0.0000
C3 0.0000 0.0000 2.0929   2.0929 0.0000 0.0000
C4 0.0000 0.0000 -2.0929   -2.0929 0.0000 0.0000
H5 0.0000 1.0242 2.4897   2.4897 1.0242 0.0000
H6 -0.8870 -0.5121 2.4897   2.4897 -0.5121 -0.8870
H7 0.8870 -0.5121 2.4897   2.4897 -0.5121 0.8870
H8 0.0000 1.0242 -2.4897   -2.4897 1.0242 0.0000
H9 0.8870 -0.5121 -2.4897   -2.4897 -0.5121 0.8870
H10 -0.8870 -0.5121 -2.4897   -2.4897 -0.5121 -0.8870
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2251 1.4803 2.7054 2.1384 2.1384 2.1384 3.2670 3.2670 3.2670
C2 1.2251 2.7054 1.4803 3.2670 3.2670 3.2670 2.1384 2.1384 2.1384
C3 1.4803 2.7054 4.1857 1.0985 1.0985 1.0985 4.6957 4.6957 4.6957
C4 2.7054 1.4803 4.1857 4.6957 4.6957 4.6957 1.0985 1.0985 1.0985
H5 2.1384 3.2670 1.0985 4.6957 1.7740 1.7740 4.9795 5.2861 5.2861
H6 2.1384 3.2670 1.0985 4.6957 1.7740 1.7740 5.2861 5.2861 4.9795
H7 2.1384 3.2670 1.0985 4.6957 1.7740 1.7740 5.2861 4.9795 5.2861
H8 3.2670 2.1384 4.6957 1.0985 4.9795 5.2861 5.2861 1.7740 1.7740
H9 3.2670 2.1384 4.6957 1.0985 5.2861 5.2861 4.9795 1.7740 1.7740
H10 3.2670 2.1384 4.6957 1.0985 5.2861 4.9795 5.2861 1.7740 1.7740
Maximum atom distance is 5.2861Å 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 111.181 C1 C3 H6 111.181
C1 C3 H7 111.181 C2 C4 H8 111.181
C2 C4 H9 111.181 C2 C4 H10 111.181
H5 C3 H6 107.709 H5 C3 H7 107.709
H6 C3 H7 107.709 H8 C4 H9 107.709
H8 C4 H10 107.709 H9 C4 H10 107.709

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