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Geometry for C6H10 (1-Butyne, 3,3-dimethyl-) 1A1 C3V

1910171554
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 INChIKey=PPWNCLVNXGCGAF-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1806   1.1806 0.0000 0.0000
C2 0.0000 0.0000 -0.2990   -0.2990 0.0000 0.0000
C3 0.0000 1.4727 -0.8139   -0.8139 1.4727 -0.0000
C4 1.2754 -0.7364 -0.8139   -0.8139 -0.7364 1.2754
C5 -1.2754 -0.7364 -0.8139   -0.8139 -0.7364 -1.2754
C6 0.0000 0.0000 2.3997   2.3997 0.0000 0.0000
H7 0.0000 0.0000 3.4708   3.4708 0.0000 0.0000
H8 0.0000 1.4883 -1.9162   -1.9162 1.4883 -0.0000
H9 1.2889 -0.7441 -1.9162   -1.9162 -0.7441 1.2889
H10 -1.2889 -0.7441 -1.9162   -1.9162 -0.7441 -1.2889
H11 -0.8909 2.0135 -0.4598   -0.4598 2.0135 -0.8909
H12 0.8909 2.0135 -0.4598   -0.4598 2.0135 0.8909
H13 2.1892 -0.2353 -0.4598   -0.4598 -0.2353 2.1892
H14 1.2983 -1.7783 -0.4598   -0.4598 -1.7783 1.2983
H15 -1.2983 -1.7783 -0.4598   -0.4598 -1.7783 -1.2983
H16 -2.1892 -0.2353 -0.4598   -0.4598 -0.2353 -2.1892
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4797 2.4794 2.4794 2.4794 1.2191 2.2901 3.4359 3.4359 3.4359 2.7458 2.7458 2.7458 2.7458 2.7458 2.7458
C2 1.4797 1.5602 1.5602 1.5602 2.6987 3.7698 2.1978 2.1978 2.1978 2.2077 2.2077 2.2077 2.2077 2.2077 2.2077
C3 2.4794 1.5602 2.5509 2.5509 3.5350 4.5308 1.1024 2.7912 2.7912 1.1007 1.1007 2.7992 3.5186 3.5186 2.7992
C4 2.4794 1.5602 2.5509 2.5509 3.5350 4.5308 2.7912 1.1024 2.7912 3.5186 2.7992 1.1007 1.1007 2.7992 3.5186
C5 2.4794 1.5602 2.5509 2.5509 3.5350 4.5308 2.7912 2.7912 1.1024 2.7992 3.5186 3.5186 2.7992 1.1007 1.1007
C6 1.2191 2.6987 3.5350 3.5350 3.5350 1.0711 4.5653 4.5653 4.5653 3.6090 3.6090 3.6090 3.6090 3.6090 3.6090
H7 2.2901 3.7698 4.5308 4.5308 4.5308 1.0711 5.5888 5.5888 5.5888 4.5053 4.5053 4.5053 4.5053 4.5053 4.5053
H8 3.4359 2.1978 1.1024 2.7912 2.7912 4.5653 5.5888 2.5778 2.5778 1.7862 1.7862 3.1439 3.8049 3.8049 3.1439
H9 3.4359 2.1978 2.7912 1.1024 2.7912 4.5653 5.5888 2.5778 2.5778 3.8049 3.1439 1.7862 1.7862 3.1439 3.8049
H10 3.4359 2.1978 2.7912 2.7912 1.1024 4.5653 5.5888 2.5778 2.5778 3.1439 3.8049 3.8049 3.1439 1.7862 1.7862
H11 2.7458 2.2077 1.1007 3.5186 2.7992 3.6090 4.5053 1.7862 3.8049 3.1439 1.7817 3.8136 4.3784 3.8137 2.5967
H12 2.7458 2.2077 1.1007 2.7992 3.5186 3.6090 4.5053 1.7862 3.1439 3.8049 1.7817 2.5967 3.8137 4.3784 3.8136
H13 2.7458 2.2077 2.7992 1.1007 3.5186 3.6090 4.5053 3.1439 1.7862 3.8049 3.8136 2.5967 1.7817 3.8137 4.3784
H14 2.7458 2.2077 3.5186 1.1007 2.7992 3.6090 4.5053 3.8049 1.7862 3.1439 4.3784 3.8137 1.7817 2.5967 3.8137
H15 2.7458 2.2077 3.5186 2.7992 1.1007 3.6090 4.5053 3.8049 3.1439 1.7862 3.8137 4.3784 3.8137 2.5967 1.7817
H16 2.7458 2.2077 2.7992 3.5186 1.1007 3.6090 4.5053 3.1439 3.8049 1.7862 2.5967 3.8136 4.3784 3.8137 1.7817
Maximum atom distance is 5.5888Å between atoms H7 and H8.
picture of 1-Butyne, 3,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 109.271 C1 C2 C4 109.271
C1 C2 C5 109.271 C2 C1 C6 180.000
C3 C2 C4 109.671 C3 C2 C5 109.671
C4 C2 C5 109.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H7 180.000 C2 C3 H8 110.079
C2 C3 H11 110.954 C2 C3 H12 110.954
C2 C4 H9 110.079 C2 C4 H13 110.954
C2 C4 H14 110.954 C2 C5 H10 110.079
C2 C5 H15 110.954 C2 C5 H16 110.954
H8 C3 H11 108.346 H8 C3 H12 108.346
H9 C4 H13 108.346 H9 C4 H14 108.346
H10 C5 H15 108.346 H10 C5 H16 108.346
H11 C3 H12 108.071 H13 C4 H14 108.071
H15 C5 H16 108.071

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