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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

B3PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6231 -1.8732 0.0000   -1.9562 -0.2652 0.0000
C2 0.0000 -0.8442 0.0000   -0.8296 0.1564 0.0000
C3 0.7361 0.4140 0.0000   0.5433 0.6467 0.0000
C4 -0.1784 1.6444 0.0000   1.5828 -0.4800 0.0000
H5 -1.1704 -2.7851 0.0000   -2.9538 -0.6340 0.0000
H6 1.3934 0.4381 0.8768   0.6888 1.2881 0.8768
H7 1.3934 0.4381 -0.8768   0.6888 1.2881 -0.8768
H8 0.4163 2.5618 0.0000   2.5946 -0.0657 0.0000
H9 -0.8204 1.6507 -0.8836   1.4700 -1.1121 -0.8836
H10 -0.8204 1.6507 0.8836   1.4700 -1.1121 0.8836
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2029 2.6606 3.5456 1.0636 3.1902 3.1902 4.5552 3.6383 3.6383
C2 1.2029 1.4578 2.4950 2.2665 2.0868 2.0868 3.4314 2.7710 2.7710
C3 2.6606 1.4578 1.5330 3.7242 1.0961 1.0961 2.1715 2.1755 2.1755
C4 3.5456 2.4950 1.5330 4.5392 2.1666 2.1666 1.0933 1.0923 1.0923
H5 1.0636 2.2665 3.7242 4.5392 4.2109 4.2109 5.5774 4.5365 4.5365
H6 3.1902 2.0868 1.0961 2.1666 4.2109 1.7536 2.4967 3.0774 2.5242
H7 3.1902 2.0868 1.0961 2.1666 4.2109 1.7536 2.4967 2.5242 3.0774
H8 4.5552 3.4314 2.1715 1.0933 5.5774 2.4967 2.4967 1.7721 1.7721
H9 3.6383 2.7710 2.1755 1.0923 4.5365 3.0774 2.5242 1.7721 1.7672
H10 3.6383 2.7710 2.1755 1.0923 4.5365 2.5242 3.0774 1.7721 1.7672
Maximum atom distance is 5.5774Å 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 179.134 C2 C3 C4 113.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.775 C2 C3 H6 108.773
C2 C3 H7 108.773 C3 C4 H8 110.427
C3 C4 H9 110.812 C3 C4 H10 110.812
C4 C3 H6 109.881 C4 C3 H7 109.881
H6 C3 H7 106.249 H8 C4 H9 108.353
H8 C4 H10 108.353 H9 C4 H10 107.992

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