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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

PBEPBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3339 -1.4687 0.0000   1.9659 -0.2670 0.0000
C2 0.7384 -0.4119 0.0000   0.8303 0.1594 0.0000
C3 0.0000 0.8453 0.0000   -0.5435 0.6473 0.0000
C4 -1.5270 0.6531 0.0000   -1.5894 -0.4817 0.0000
H5 1.8634 -2.3986 0.0000   2.9694 -0.6388 0.0000
H6 0.3010 1.4375 0.8810   -0.6939 1.2945 0.8810
H7 0.3010 1.4375 -0.8810   -0.6939 1.2945 -0.8810
H8 -2.0353 1.6280 0.0000   -2.6056 -0.0620 0.0000
H9 -1.8508 0.0941 -0.8885   -1.4779 -1.1181 -0.8885
H10 -1.8508 0.0941 0.8885   -1.4779 -1.1181 0.8885
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2130 2.6709 3.5618 1.0702 3.2077 3.2077 4.5761 3.6570 3.6570
C2 1.2130 1.4579 2.5033 2.2832 2.0947 2.0947 3.4431 2.7838 2.7838
C3 2.6709 1.4579 1.5390 3.7410 1.1035 1.1035 2.1807 2.1861 2.1861
C4 3.5618 2.5033 1.5390 4.5616 2.1756 2.1756 1.0995 1.0986 1.0986
H5 1.0702 2.2832 3.7410 4.5616 4.2348 4.2348 5.6048 4.5605 4.5605
H6 3.2077 2.0947 1.1035 2.1756 4.2348 1.7621 2.5042 3.0930 2.5368
H7 3.2077 2.0947 1.1035 2.1756 4.2348 1.7621 2.5042 2.5368 3.0930
H8 4.5761 3.4431 2.1807 1.0995 5.6048 2.5042 2.5042 1.7823 1.7823
H9 3.6570 2.7838 2.1861 1.0986 4.5605 3.0930 2.5368 1.7823 1.7771
H10 3.6570 2.7838 2.1861 1.0986 4.5605 2.5368 3.0930 1.7823 1.7771
Maximum atom distance is 5.6048Å 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 178.970 C2 C3 C4 113.257
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.743 C2 C3 H6 108.945
C2 C3 H7 108.945 C3 C4 H8 110.366
C3 C4 H9 110.853 C3 C4 H10 110.853
C4 C3 H6 109.735 C4 C3 H7 109.735
H6 C3 H7 105.960 H8 C4 H9 108.358
H8 C4 H10 108.358 H9 C4 H10 107.960

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