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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 1.3444 -1.4698 0.0000   1.9737 -0.2693 0.0000
C2 0.7460 -0.4161 0.0000   0.8395 0.1576 0.0000
C3 0.0000 0.8472 0.0000   -0.5421 0.6510 0.0000
C4 -1.5389 0.6538 0.0000   -1.6010 -0.4823 0.0000
H5 1.8772 -2.3973 0.0000   2.9765 -0.6410 0.0000
H6 0.2960 1.4435 0.8801   -0.6962 1.2987 0.8801
H7 0.2960 1.4435 -0.8801   -0.6962 1.2987 -0.8801
H8 -2.0476 1.6290 0.0000   -2.6159 -0.0584 0.0000
H9 -1.8652 0.0955 -0.8882   -1.4945 -1.1201 -0.8882
H10 -1.8652 0.0955 0.8882   -1.4945 -1.1201 0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2118 2.6788 3.5810 1.0696 3.2189 3.2189 4.5944 3.6798 3.6798
C2 1.2118 1.4671 2.5230 2.2814 2.1060 2.1060 3.4621 2.8052 2.8052
C3 2.6788 1.4671 1.5510 3.7483 1.1035 1.1035 2.1918 2.1984 2.1984
C4 3.5810 2.5230 1.5510 4.5803 2.1830 2.1830 1.0999 1.0987 1.0987
H5 1.0696 2.2814 3.7483 4.5803 4.2457 4.2457 5.6227 4.5835 4.5835
H6 3.2189 2.1060 1.1035 2.1830 4.2457 1.7602 2.5103 3.1008 2.5471
H7 3.2189 2.1060 1.1035 2.1830 4.2457 1.7602 2.5103 2.5471 3.1008
H8 4.5944 3.4621 2.1918 1.0999 5.6227 2.5103 2.5103 1.7815 1.7815
H9 3.6798 2.8052 2.1984 1.0987 4.5835 3.1008 2.5471 1.7815 1.7765
H10 3.6798 2.8052 2.1984 1.0987 4.5835 2.5471 3.1008 1.7815 1.7765
Maximum atom distance is 5.6227Å 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 179.028 C2 C3 C4 113.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.716 C2 C3 H6 109.202
C2 C3 H7 109.202 C3 C4 H8 110.386
C3 C4 H9 110.978 C3 C4 H10 110.978
C4 C3 H6 109.483 C4 C3 H7 109.483
H6 C3 H7 105.787 H8 C4 H9 108.249
H8 C4 H10 108.249 H9 C4 H10 107.895

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