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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

wB97X-D/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6883 -1.8324 0.0000   -1.6603 -1.0368 0.0000
C2 0.0000 -0.8528 0.0000   -0.8360 -0.1685 0.0000
C3 0.7601 0.3947 0.0000   0.2368 0.8231 0.0000
C4 -0.1401 1.6320 0.0000   1.6275 0.1851 0.0000
H5 -1.3187 -2.6869 0.0000   -2.3734 -1.8236 0.0000
H6 1.4128 0.4087 0.8759   0.1215 1.4657 0.8759
H7 1.4128 0.4087 -0.8759   0.1215 1.4657 -0.8759
H8 0.4654 2.5378 0.0000   2.3958 0.9577 0.0000
H9 -0.7809 1.6417 -0.8805   1.7636 -0.4411 -0.8805
H10 -0.7809 1.6417 0.8805   1.7636 -0.4411 0.8805
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1973 2.6567 3.5075 1.0618 3.1945 3.1945 4.5199 3.5851 3.5851
C2 1.1973 1.4609 2.4888 2.2589 2.0868 2.0868 3.4224 2.7582 2.7582
C3 2.6567 1.4609 1.5301 3.7172 1.0924 1.0924 2.1632 2.1690 2.1690
C4 3.5075 2.4888 1.5301 4.4768 2.1622 2.1622 1.0896 1.0890 1.0890
H5 1.0618 2.2589 3.7172 4.4768 4.2203 4.2203 5.5209 4.4498 4.4498
H6 3.1945 2.0868 1.0924 2.1622 4.2203 1.7517 2.4895 3.0688 2.5164
H7 3.1945 2.0868 1.0924 2.1622 4.2203 1.7517 2.4895 2.5164 3.0688
H8 4.5199 3.4224 2.1632 1.0896 5.5209 2.4895 2.4895 1.7696 1.7696
H9 3.5851 2.7582 2.1690 1.0890 4.4498 3.0688 2.5164 1.7696 1.7611
H10 3.5851 2.7582 2.1690 1.0890 4.4498 2.5164 3.0688 1.7696 1.7611
Maximum atom distance is 5.5209Å 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 176.256 C2 C3 C4 112.609
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 178.677 C2 C3 H6 108.771
C2 C3 H7 108.771 C3 C4 H8 110.195
C3 C4 H9 110.693 C3 C4 H10 110.693
C4 C3 H6 109.950 C4 C3 H7 109.950
H6 C3 H7 106.598 H8 C4 H9 108.639
H8 C4 H10 108.639 H9 C4 H10 107.910

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