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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6263 -1.8832 0.0000   -1.7350 -0.9637 0.0000
C2 0.0000 -0.8442 0.0000   -0.8297 -0.1561 0.0000
C3 0.7358 0.4176 0.0000   0.2744 0.8003 0.0000
C4 -0.1762 1.6487 0.0000   1.6529 0.1316 0.0000
H5 -1.1761 -2.8040 0.0000   -2.5383 -1.6742 0.0000
H6 1.4001 0.4411 0.8813   0.1746 1.4575 0.8813
H7 1.4001 0.4411 -0.8813   0.1746 1.4575 -0.8813
H8 0.4245 2.5710 0.0000   2.4482 0.8924 0.0000
H9 -0.8241 1.6587 -0.8893   1.7824 -0.5032 -0.8893
H10 -0.8241 1.6587 0.8893   1.7824 -0.5032 0.8893
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2132 2.6738 3.5605 1.0724 3.2071 3.2071 4.5765 3.6572 3.6572
C2 1.2132 1.4607 2.4991 2.2856 2.0950 2.0950 3.4415 2.7811 2.7811
C3 2.6738 1.4607 1.5321 3.7462 1.1039 1.1039 2.1758 2.1827 2.1827
C4 3.5605 2.4991 1.5321 4.5636 2.1726 2.1726 1.1007 1.1003 1.1003
H5 1.0724 2.2856 3.7462 4.5636 4.2360 4.2360 5.6083 4.5640 4.5640
H6 3.2071 2.0950 1.1039 2.1726 4.2360 1.7626 2.5031 3.0927 2.5357
H7 3.2071 2.0950 1.1039 2.1726 4.2360 1.7626 2.5031 2.5357 3.0927
H8 4.5765 3.4415 2.1758 1.1007 5.6083 2.5031 2.5031 1.7838 1.7838
H9 3.6572 2.7811 2.1827 1.1003 4.5640 3.0927 2.5357 1.7838 1.7787
H10 3.6572 2.7811 2.1827 1.1003 4.5640 2.5357 3.0927 1.7838 1.7787
Maximum atom distance is 5.6083Å 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 179.166 C2 C3 C4 113.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.759 C2 C3 H6 108.753
C2 C3 H7 108.753 C3 C4 H8 110.392
C3 C4 H9 110.963 C3 C4 H10 110.963
C4 C3 H6 109.950 C4 C3 H7 109.950
H6 C3 H7 105.943 H8 C4 H9 108.285
H8 C4 H10 108.285 H9 C4 H10 107.848

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