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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6283 -1.8860 0.0000   -1.6997 -1.0311 0.0000
C2 0.0000 -0.8473 0.0000   -0.8262 -0.1880 0.0000
C3 0.7447 0.4237 0.0000   0.2479 0.8201 0.0000
C4 -0.1809 1.6481 0.0000   1.6472 0.1893 0.0000
H5 -1.1779 -2.8026 0.0000   -2.4715 -1.7703 0.0000
H6 1.4020 0.4520 0.8798   0.1297 1.4673 0.8798
H7 1.4020 0.4520 -0.8798   0.1297 1.4673 -0.8798
H8 0.4090 2.5728 0.0000   2.4180 0.9696 0.0000
H9 -0.8241 1.6475 -0.8871   1.7892 -0.4380 -0.8871
H10 -0.8241 1.6475 0.8871   1.7892 -0.4380 0.8871
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2140 2.6870 3.5624 1.0687 3.2191 3.2191 4.5779 3.6484 3.6484
C2 1.2140 1.4731 2.5020 2.2827 2.1042 2.1042 3.4445 2.7731 2.7731
C3 2.6870 1.4731 1.5349 3.7557 1.0986 1.0986 2.1752 2.1784 2.1784
C4 3.5624 2.5020 1.5349 4.5611 2.1703 2.1703 1.0968 1.0958 1.0958
H5 1.0687 2.2827 3.7557 4.5611 4.2453 4.2453 5.6048 4.5514 4.5514
H6 3.2191 2.1042 1.0986 2.1703 4.2453 1.7596 2.5016 3.0833 2.5267
H7 3.2191 2.1042 1.0986 2.1703 4.2453 1.7596 2.5016 2.5267 3.0833
H8 4.5779 3.4445 2.1752 1.0968 5.6048 2.5016 2.5016 1.7787 1.7787
H9 3.6484 2.7731 2.1784 1.0958 4.5514 3.0833 2.5267 1.7787 1.7743
H10 3.6484 2.7731 2.1784 1.0958 4.5514 2.5267 3.0833 1.7787 1.7743
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 179.199 C2 C3 C4 112.549
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.780 C2 C3 H6 108.949
C2 C3 H7 108.949 C3 C4 H8 110.383
C3 C4 H9 110.698 C3 C4 H10 110.698
C4 C3 H6 109.889 C4 C3 H7 109.889
H6 C3 H7 106.422 H8 C4 H9 108.433
H8 C4 H10 108.433 H9 C4 H10 108.114

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