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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

BLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3449 -1.4693 0.0000   -1.9736 0.2691 0.0000
C2 0.7459 -0.4161 0.0000   -0.8395 -0.1573 0.0000
C3 0.0000 0.8471 0.0000   0.5419 -0.6511 0.0000
C4 -1.5401 0.6538 0.0000   1.6020 0.4826 0.0000
H5 1.8768 -2.3948 0.0000   -2.9745 0.6402 0.0000
H6 0.2965 1.4408 0.8810   0.6937 -1.2971 0.8810
H7 0.2965 1.4408 -0.8810   0.6937 -1.2971 -0.8810
H8 -2.0465 1.6296 0.0000   2.6155 0.0565 0.0000
H9 -1.8637 0.0954 -0.8887   1.4935 1.1188 -0.8887
H10 -1.8637 0.0954 0.8887   1.4935 1.1188 0.8887
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2116 2.6785 3.5820 1.0675 3.2161 3.2161 4.5940 3.6787 3.6787
C2 1.2116 1.4670 2.5240 2.2790 2.1038 2.1038 3.4616 2.8038 2.8038
C3 2.6785 1.4670 1.5522 3.7459 1.1030 1.1030 2.1910 2.1973 2.1973
C4 3.5820 2.5240 1.5522 4.5792 2.1838 2.1838 1.0994 1.0983 1.0983
H5 1.0675 2.2790 3.7459 4.5792 4.2408 4.2408 5.6204 4.5806 4.5806
H6 3.2161 2.1038 1.1030 2.1838 4.2408 1.7620 2.5103 3.0997 2.5449
H7 3.2161 2.1038 1.1030 2.1838 4.2408 1.7620 2.5103 2.5449 3.0997
H8 4.5940 3.4616 2.1910 1.0994 5.6204 2.5103 2.5103 1.7825 1.7825
H9 3.6787 2.8038 2.1973 1.0983 4.5806 3.0997 2.5449 1.7825 1.7774
H10 3.6787 2.8038 2.1973 1.0983 4.5806 2.5449 3.0997 1.7825 1.7774
Maximum atom distance is 5.6204Å 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 179.067 C2 C3 C4 113.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.739 C2 C3 H6 109.074
C2 C3 H7 109.074 C3 C4 H8 110.273
C3 C4 H9 110.831 C3 C4 H10 110.831
C4 C3 H6 109.499 C4 C3 H7 109.499
H6 C3 H7 106.022 H8 C4 H9 108.396
H8 C4 H10 108.396 H9 C4 H10 108.026

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