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Geometry for C6H10 (2-Hexyne) 1A' C1

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 INChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N

HF/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1894 -2.8575 0.0000   -2.1016 2.2723 0.0000
C2 -1.6879 2.9063 0.0000   1.9382 -2.7457 0.0000
C3 0.9266 -0.3187 0.0000   0.0965 0.9751 0.0000
C4 0.0000 0.8304 0.0000   0.7548 -0.3462 0.0000
C5 0.2010 -1.6814 0.0000   -1.4445 0.8836 0.0000
C6 -0.7605 1.7613 0.0000   1.2840 -1.4255 0.0000
H7 0.6647 -3.8068 0.0000   -3.1833 2.1911 0.0000
H8 -2.7168 2.5674 0.0000   1.2012 -3.5398 0.0000
H9 1.8284 -2.8318 0.8774   -1.8119 2.8424 0.8774
H10 1.8284 -2.8318 -0.8774   -1.8119 2.8424 -0.8774
H11 -0.4430 -1.7398 -0.8705   -1.7661 0.3226 -0.8705
H12 -0.4430 -1.7398 0.8705   -1.7661 0.3226 0.8705
H13 1.5711 -0.2537 -0.8704   0.4243 1.5339 -0.8704
H14 1.5711 -0.2537 0.8704   0.4243 1.5339 0.8704
H15 -1.5364 3.5238 0.8770   2.5625 -2.8655 0.8770
H16 -1.5364 3.5238 -0.8770   2.5625 -2.8655 -0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4421 2.5523 3.8749 1.5362 5.0135 1.0847 6.6849 1.0857 1.0857 2.1614 2.1614 2.7718 2.7718 6.9942 6.9942
C2 6.4421 4.1517 2.6755 4.9614 1.4735 7.1135 1.0833 6.7868 6.7868 4.8882 4.8882 4.6222 4.6222 1.0832 1.0832
C3 2.5523 4.1517 1.4762 1.5438 2.6782 3.4979 4.6481 2.8104 2.8104 2.1571 2.1571 1.0850 1.0850 4.6476 4.6476
C4 3.8749 2.6755 1.4762 2.5198 1.2020 4.6846 3.2247 4.1862 4.1862 2.7495 2.7495 2.0980 2.0980 3.2224 3.2224
C5 1.5362 4.9614 1.5438 2.5198 3.5744 2.1754 5.1543 2.1775 2.1775 1.0844 1.0844 2.1617 2.1617 5.5571 5.5571
C6 5.0135 1.4735 2.6782 1.2020 3.5744 5.7476 2.1159 5.3450 5.3450 3.6217 3.6217 3.2023 3.2023 2.1160 2.1160
H7 1.0847 7.1135 3.4979 4.6846 2.1754 5.7476 7.2157 1.7535 1.7535 2.5015 2.5015 3.7688 3.7688 7.7040 7.7040
H8 6.6849 1.0833 4.6481 3.2247 5.1543 2.1159 7.2157 7.1120 7.1120 4.9478 4.9478 5.2061 5.2061 1.7542 1.7542
H9 1.0857 6.7868 2.8104 4.1862 2.1775 5.3450 1.7535 7.1120 1.7548 3.0671 2.5203 3.1253 2.5909 7.1913 7.4023
H10 1.0857 6.7868 2.8104 4.1862 2.1775 5.3450 1.7535 7.1120 1.7548 2.5203 3.0671 2.5909 3.1253 7.4023 7.1913
H11 2.1614 4.8882 2.1571 2.7495 1.0844 3.6217 2.5015 4.9478 3.0671 2.5203 1.7410 2.5030 3.0489 5.6528 5.3759
H12 2.1614 4.8882 2.1571 2.7495 1.0844 3.6217 2.5015 4.9478 2.5203 3.0671 1.7410 3.0489 2.5030 5.3759 5.6528
H13 2.7718 4.6222 1.0850 2.0980 2.1617 3.2023 3.7688 5.2061 3.1253 2.5909 2.5030 3.0489 1.7409 5.1942 4.8915
H14 2.7718 4.6222 1.0850 2.0980 2.1617 3.2023 3.7688 5.2061 2.5909 3.1253 3.0489 2.5030 1.7409 4.8915 5.1942
H15 6.9942 1.0832 4.6476 3.2224 5.5571 2.1160 7.7040 1.7542 7.1913 7.4023 5.6528 5.3759 5.1942 4.8915 1.7541
H16 6.9942 1.0832 4.6476 3.2224 5.5571 2.1160 7.7040 1.7542 7.4023 7.1913 5.3759 5.6528 4.8915 5.1942 1.7541
Maximum atom distance is 7.7040Å between atoms H7 and H15.
picture of 2-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C3 111.924 C2 C6 C4 179.758
C3 C4 C6 179.634 C4 C3 C5 113.086
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.929 C1 C5 H12 109.929
C3 C5 H11 109.067 C3 C5 H12 109.067
C4 C3 H13 109.040 C4 C3 H14 109.040
C5 C1 H7 111.027 C5 C1 H9 111.134
C5 C1 H10 111.134 C5 C3 H13 109.394
C5 C3 H14 109.394 C6 C2 H8 110.774
C6 C2 H15 110.791 C6 C2 H16 110.791
H7 C1 H9 107.781 H7 C1 H10 107.781
H8 C2 H15 108.126 H8 C2 H16 108.126
H9 C1 H10 107.826 H11 C5 H12 106.784
H13 C3 H14 106.684 H15 C2 H16 108.126

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