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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

QCISD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6377 -1.8695 0.0000   -1.7072 -0.9935 0.0000
C2 0.0000 -0.8454 0.0000   -0.8288 -0.1665 0.0000
C3 0.7479 0.4175 0.0000   0.2619 0.8154 0.0000
C4 -0.1749 1.6402 0.0000   1.6425 0.1517 0.0000
H5 -1.1933 -2.7746 0.0000   -2.4851 -1.7166 0.0000
H6 1.3991 0.4407 0.8763   0.1564 1.4585 0.8763
H7 1.3991 0.4407 -0.8763   0.1564 1.4585 -0.8763
H8 0.4132 2.5588 0.0000   2.4272 0.9091 0.0000
H9 -0.8149 1.6389 -0.8825   1.7673 -0.4760 -0.8825
H10 -0.8149 1.6389 0.8825   1.7673 -0.4760 0.8825
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2064 2.6740 3.5401 1.0621 3.2021 3.2021 4.5512 3.6220 3.6220
C2 1.2064 1.4677 2.4918 2.2685 2.0928 2.0928 3.4292 2.7594 2.7594
C3 2.6740 1.4677 1.5319 3.7360 1.0921 1.0921 2.1673 2.1709 2.1709
C4 3.5401 2.4918 1.5319 4.5308 2.1643 2.1643 1.0906 1.0901 1.0901
H5 1.0621 2.2685 3.7360 4.5308 4.2222 4.2222 5.5701 4.5167 4.5167
H6 3.2021 2.0928 1.0921 2.1643 4.2222 1.7527 2.4952 3.0710 2.5174
H7 3.2021 2.0928 1.0921 2.1643 4.2222 1.7527 2.4952 2.5174 3.0710
H8 4.5512 3.4292 2.1673 1.0906 5.5701 2.4952 2.4952 1.7700 1.7700
H9 3.6220 2.7594 2.1709 1.0901 4.5167 3.0710 2.5174 1.7700 1.7649
H10 3.6220 2.7594 2.1709 1.0901 4.5167 2.5174 3.0710 1.7700 1.7649
Maximum atom distance is 5.5701Å 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 178.723 C2 C3 C4 112.328
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.634 C2 C3 H6 108.795
C2 C3 H7 108.795 C3 C4 H8 110.335
C3 C4 H9 110.650 C3 C4 H10 110.650
C4 C3 H6 110.012 C4 C3 H7 110.012
H6 C3 H7 106.729 H8 C4 H9 108.517
H8 C4 H10 108.517 H9 C4 H10 108.097

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