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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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3223 -1.4665 0.0000   -1.6756 1.0447 0.0000
C2 0.7384 -0.4249 0.0000   -0.5478 0.6525 0.0000
C3 0.0000 0.8509 0.0000   0.8377 0.1492 0.0000
C4 -1.5196 0.6575 0.0000   0.9138 -1.3808 0.0000
H5 1.8464 -2.3892 0.0000   -2.6759 1.3989 0.0000
H6 0.3029 1.4249 0.8759   1.3498 0.5481 0.8759
H7 0.3029 1.4249 -0.8759   1.3498 0.5481 -0.8759
H8 -2.0184 1.6271 0.0000   1.9558 -1.7018 0.0000
H9 -1.8400 0.1050 -0.8825   0.4259 -1.7930 -0.8825
H10 -1.8400 0.1050 0.8825   0.4259 -1.7930 0.8825
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1941 2.6681 3.5480 1.0611 3.1886 3.1886 4.5531 3.6398 3.6398
C2 1.1941 1.4740 2.5041 2.2552 2.0925 2.0925 3.4367 2.7762 2.7762
C3 2.6681 1.4740 1.5319 3.7292 1.0902 1.0902 2.1625 2.1727 2.1727
C4 3.5480 2.5041 1.5319 4.5401 2.1628 2.1628 1.0903 1.0894 1.0894
H5 1.0611 2.2552 3.7292 4.5401 4.2068 4.2068 5.5738 4.5375 4.5375
H6 3.1886 2.0925 1.0902 2.1628 4.2068 1.7518 2.4893 3.0702 2.5168
H7 3.1886 2.0925 1.0902 2.1628 4.2068 1.7518 2.4893 2.5168 3.0702
H8 4.5531 3.4367 2.1625 1.0903 5.5738 2.4893 2.4893 1.7685 1.7685
H9 3.6398 2.7762 2.1727 1.0894 4.5375 3.0702 2.5168 1.7685 1.7650
H10 3.6398 2.7762 2.1727 1.0894 4.5375 2.5168 3.0702 1.7685 1.7650
Maximum atom distance is 5.5738Å 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 179.210 C2 C3 C4 112.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.672 C2 C3 H6 108.455
C2 C3 H7 108.455 C3 C4 H8 109.972
C3 C4 H9 110.835 C3 C4 H10 110.835
C4 C3 H6 110.003 C4 C3 H7 110.003
H6 C3 H7 106.920 H8 C4 H9 108.455
H8 C4 H10 108.455 H9 C4 H10 108.211

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