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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

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6267 -1.8795 0.0000   -1.7089 -1.0023 0.0000
C2 0.0000 -0.8475 0.0000   -0.8291 -0.1755 0.0000
C3 0.7436 0.4216 0.0000   0.2585 0.8148 0.0000
C4 -0.1811 1.6454 0.0000   1.6472 0.1636 0.0000
H5 -1.1761 -2.7932 0.0000   -2.4891 -1.7290 0.0000
H6 1.3989 0.4491 0.8780   0.1496 1.4616 0.8780
H7 1.3989 0.4491 -0.8780   0.1496 1.4616 -0.8780
H8 0.4082 2.5672 0.0000   2.4270 0.9310 0.0000
H9 -0.8225 1.6438 -0.8851   1.7784 -0.4642 -0.8851
H10 -0.8225 1.6438 0.8851   1.7784 -0.4642 0.8851
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2074 2.6781 3.5529 1.0661 3.2087 3.2087 4.5655 3.6380 3.6380
C2 1.2074 1.4709 2.4994 2.2735 2.0997 2.0997 3.4390 2.7688 2.7688
C3 2.6781 1.4709 1.5338 3.7443 1.0959 1.0959 2.1716 2.1748 2.1748
C4 3.5529 2.4994 1.5338 4.5487 2.1675 2.1675 1.0940 1.0931 1.0931
H5 1.0661 2.2735 3.7443 4.5487 4.2324 4.2324 5.5896 4.5381 4.5381
H6 3.2087 2.0997 1.0959 2.1675 4.2324 1.7559 2.4977 3.0774 2.5222
H7 3.2087 2.0997 1.0959 2.1675 4.2324 1.7559 2.4977 2.5222 3.0774
H8 4.5655 3.4390 2.1716 1.0940 5.5896 2.4977 2.4977 1.7750 1.7750
H9 3.6380 2.7688 2.1748 1.0931 4.5381 3.0774 2.5222 1.7750 1.7703
H10 3.6380 2.7688 2.1748 1.0931 4.5381 2.5222 3.0774 1.7750 1.7703
Maximum atom distance is 5.5896Å 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 179.098 C2 C3 C4 112.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.747 C2 C3 H6 108.901
C2 C3 H7 108.901 C3 C4 H8 110.336
C3 C4 H9 110.642 C3 C4 H10 110.642
C4 C3 H6 109.905 C4 C3 H7 109.905
H6 C3 H7 106.477 H8 C4 H9 108.501
H8 C4 H10 108.501 H9 C4 H10 108.143

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