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Geometry for CHCCH2CH3 (1-Butyne) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N

LSDA/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6462 -1.8475 0.0000   -1.9393 -0.2642 0.0000
C2 0.0000 -0.8308 0.0000   -0.8141 0.1659 0.0000
C3 0.7380 0.4037 0.0000   0.5429 0.6425 0.0000
C4 -0.1601 1.6238 0.0000   1.5592 -0.4812 0.0000
H5 -1.2162 -2.7546 0.0000   -2.9420 -0.6416 0.0000
H6 1.4052 0.4252 0.8787   0.6973 1.2920 0.8787
H7 1.4052 0.4252 -0.8787   0.6973 1.2920 -0.8787
H8 0.4334 2.5480 0.0000   2.5832 -0.0842 0.0000
H9 -0.8088 1.6302 -0.8861   1.4359 -1.1181 -0.8861
H10 -0.8088 1.6302 0.8861   1.4359 -1.1181 0.8861
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2046 2.6426 3.5052 1.0714 3.1852 3.1852 4.5260 3.5925 3.5925
C2 1.2046 1.4382 2.4599 2.2760 2.0795 2.0795 3.4064 2.7378 2.7378
C3 2.6426 1.4382 1.5151 3.7140 1.1036 1.1036 2.1658 2.1638 2.1638
C4 3.5052 2.4599 1.5151 4.5040 2.1585 2.1585 1.0983 1.0981 1.0981
H5 1.0714 2.2760 3.7140 4.5040 4.2137 4.2137 5.5532 4.4920 4.4920
H6 3.1852 2.0795 1.1036 2.1585 4.2137 1.7575 2.4945 3.0771 2.5207
H7 3.1852 2.0795 1.1036 2.1585 4.2137 1.7575 2.4945 2.5207 3.0771
H8 4.5260 3.4064 2.1658 1.0983 5.5532 2.4945 2.4945 1.7806 1.7806
H9 3.5925 2.7378 2.1638 1.0981 4.4920 3.0771 2.5207 1.7806 1.7721
H10 3.5925 2.7378 2.1638 1.0981 4.4920 2.5207 3.0771 1.7806 1.7721
Maximum atom distance is 5.5532Å between atoms H5 and H8.
picture of 1-Butyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 178.432 C2 C3 C4 112.773
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.705 C2 C3 H6 109.087
C2 C3 H7 109.087 C3 C4 H8 110.933
C3 C4 H9 110.783 C3 C4 H10 110.783
C4 C3 H6 110.042 C4 C3 H7 110.042
H6 C3 H7 105.550 H8 C4 H9 108.321
H8 C4 H10 108.321 H9 C4 H10 107.582

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