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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

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6235 -1.8666 0.0000   -1.9502 -0.2642 0.0000
C2 0.0000 -0.8414 0.0000   -0.8266 0.1570 0.0000
C3 0.7363 0.4137 0.0000   0.5438 0.6461 0.0000
C4 -0.1774 1.6381 0.0000   1.5762 -0.4800 0.0000
H5 -1.1715 -2.7755 0.0000   -2.9454 -0.6330 0.0000
H6 1.3910 0.4374 0.8746   0.6893 1.2849 0.8746
H7 1.3910 0.4374 -0.8746   0.6893 1.2849 -0.8746
H8 0.4131 2.5544 0.0000   2.5866 -0.0708 0.0000
H9 -0.8177 1.6421 -0.8811   1.4607 -1.1098 -0.8811
H10 -0.8177 1.6421 0.8811   1.4607 -1.1098 0.8811
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2000 2.6550 3.5330 1.0613 3.1831 3.1831 4.5410 3.6229 3.6229
C2 1.2000 1.4551 2.4858 2.2613 2.0821 2.0821 3.4208 2.7591 2.7591
C3 2.6550 1.4551 1.5278 3.7163 1.0928 1.0928 2.1650 2.1680 2.1680
C4 3.5330 2.4858 1.5278 4.5242 2.1602 2.1602 1.0902 1.0892 1.0892
H5 1.0613 2.2613 3.7163 4.5242 4.2017 4.2017 5.5605 4.5185 4.5185
H6 3.1831 2.0821 1.0928 2.1602 4.2017 1.7493 2.4906 3.0680 2.5159
H7 3.1831 2.0821 1.0928 2.1602 4.2017 1.7493 2.4906 2.5159 3.0680
H8 4.5410 3.4208 2.1650 1.0902 5.5605 2.4906 2.4906 1.7674 1.7674
H9 3.6229 2.7591 2.1680 1.0892 4.5185 3.0680 2.5159 1.7674 1.7623
H10 3.6229 2.7591 2.1680 1.0892 4.5185 2.5159 3.0680 1.7674 1.7623
Maximum atom distance is 5.5605Å 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 179.091 C2 C3 C4 112.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.782 C2 C3 H6 108.778
C2 C3 H7 108.778 C3 C4 H8 110.467
C3 C4 H9 110.764 C3 C4 H10 110.764
C4 C3 H6 109.932 C4 C3 H7 109.932
H6 C3 H7 106.328 H8 C4 H9 108.380
H8 C4 H10 108.380 H9 C4 H10 107.995

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