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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

MP2/6-31G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6106   0.6106 0.0000 0.0000
C2 0.0000 0.0000 -0.6106   -0.6106 0.0000 0.0000
C3 0.0000 0.0000 2.0734   2.0734 0.0000 0.0000
C4 0.0000 0.0000 -2.0734   -2.0734 0.0000 0.0000
H5 0.0000 1.0172 2.4637   2.4637 1.0172 0.0000
H6 -0.8809 -0.5086 2.4637   2.4637 -0.5086 -0.8809
H7 0.8809 -0.5086 2.4637   2.4637 -0.5086 0.8809
H8 0.0000 1.0172 -2.4637   -2.4637 1.0172 0.0000
H9 0.8809 -0.5086 -2.4637   -2.4637 -0.5086 0.8809
H10 -0.8809 -0.5086 -2.4637   -2.4637 -0.5086 -0.8809
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2212 1.4628 2.6840 2.1139 2.1139 2.1139 3.2382 3.2382 3.2382
C2 1.2212 2.6840 1.4628 3.2382 3.2382 3.2382 2.1139 2.1139 2.1139
C3 1.4628 2.6840 4.1468 1.0895 1.0895 1.0895 4.6497 4.6497 4.6497
C4 2.6840 1.4628 4.1468 4.6497 4.6497 4.6497 1.0895 1.0895 1.0895
H5 2.1139 3.2382 1.0895 4.6497 1.7618 1.7618 4.9275 5.2329 5.2329
H6 2.1139 3.2382 1.0895 4.6497 1.7618 1.7618 5.2329 5.2329 4.9275
H7 2.1139 3.2382 1.0895 4.6497 1.7618 1.7618 5.2329 4.9275 5.2329
H8 3.2382 2.1139 4.6497 1.0895 4.9275 5.2329 5.2329 1.7618 1.7618
H9 3.2382 2.1139 4.6497 1.0895 5.2329 5.2329 4.9275 1.7618 1.7618
H10 3.2382 2.1139 4.6497 1.0895 5.2329 4.9275 5.2329 1.7618 1.7618
Maximum atom distance is 5.2329Å 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 110.995 C1 C3 H6 110.995
C1 C3 H7 110.995 C2 C4 H8 110.995
C2 C4 H9 110.995 C2 C4 H10 110.995
H5 C3 H6 107.906 H5 C3 H7 107.906
H6 C3 H7 107.906 H8 C4 H9 107.906
H8 C4 H10 107.906 H9 C4 H10 107.906

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