return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PM3


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1800 -2.7893 0.0000   -1.9792 2.2925 0.0000
C2 -1.6737 2.8257 0.0000   1.7934 -2.7513 0.0000
C3 0.9245 -0.2982 0.0000   0.1417 0.9610 0.0000
C4 0.0000 0.8043 0.0000   0.7213 -0.3559 0.0000
C5 0.1985 -1.6391 0.0000   -1.3821 0.9033 0.0000
C6 -0.7613 1.7224 0.0000   1.2077 -1.4449 0.0000
H7 0.6598 -3.7556 0.0000   -3.0759 2.2536 0.0000
H8 -2.7123 2.4696 0.0000   1.0144 -3.5252 0.0000
H9 1.8309 -2.7670 0.8844   -1.6712 2.8663 0.8844
H10 1.8309 -2.7670 -0.8844   -1.6712 2.8663 -0.8844
H11 -0.4677 -1.7074 -0.8821   -1.7381 0.3361 -0.8821
H12 -0.4677 -1.7074 0.8821   -1.7381 0.3361 0.8821
H13 1.5847 -0.2123 -0.8869   0.5109 1.5151 -0.8869
H14 1.5847 -0.2123 0.8869   0.5109 1.5151 0.8869
H15 -1.5254 3.4521 0.8896   2.4207 -2.8955 0.8896
H16 -1.5254 3.4521 -0.8896   2.4207 -2.8955 -0.8896
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.2986 2.5042 3.7824 1.5120 4.9117 1.0974 6.5427 1.0983 1.0983 2.1596 2.1596 2.7553 2.7553 6.8604 6.8604
C2 6.2986 4.0632 2.6244 4.8415 1.4317 6.9828 1.0980 6.6591 6.6591 4.7730 4.7730 4.5424 4.5424 1.0981 1.0981
C3 2.5042 4.0632 1.4389 1.5249 2.6315 3.4675 4.5703 2.7747 2.7747 2.1685 2.1685 1.1090 1.1090 4.5671 4.5671
C4 3.7824 2.6244 1.4389 2.4515 1.1927 4.6074 3.1828 4.1096 4.1096 2.7029 2.7029 2.0812 2.0812 3.1826 3.1826
C5 1.5120 4.8415 1.5249 2.4515 3.4959 2.1662 5.0354 2.1723 2.1723 1.1075 1.1075 2.1781 2.1781 5.4483 5.4483
C6 4.9117 1.4317 2.6315 1.1927 3.4959 5.6594 2.0892 5.2590 5.2590 3.5536 3.5536 3.1676 3.1676 2.0897 2.0897
H7 1.0974 6.9828 3.4675 4.6074 2.1662 5.6594 7.0799 1.7694 1.7694 2.4989 2.4989 3.7680 3.7680 7.5840 7.5840
H8 6.5427 1.0980 4.5703 3.1828 5.0354 2.0892 7.0799 6.9890 6.9890 4.8233 4.8233 5.1424 5.1424 1.7792 1.7792
H9 1.0983 6.6591 2.7747 4.1096 2.1723 5.2590 1.7694 6.9890 1.7687 3.0866 2.5311 3.1185 2.5666 7.0670 7.2862
H10 1.0983 6.6591 2.7747 4.1096 2.1723 5.2590 1.7694 6.9890 1.7687 2.5311 3.0866 2.5666 3.1185 7.2862 7.0670
H11 2.1596 4.7730 2.1685 2.7029 1.1075 3.5536 2.4989 4.8233 3.0866 2.5311 1.7642 2.5393 3.0948 5.5568 5.2668
H12 2.1596 4.7730 2.1685 2.7029 1.1075 3.5536 2.4989 4.8233 2.5311 3.0866 1.7642 3.0948 2.5393 5.2668 5.5568
H13 2.7553 4.5424 1.1090 2.0812 2.1781 3.1676 3.7680 5.1424 3.1185 2.5666 2.5393 3.0948 1.7739 5.1241 4.8063
H14 2.7553 4.5424 1.1090 2.0812 2.1781 3.1676 3.7680 5.1424 2.5666 3.1185 3.0948 2.5393 1.7739 4.8063 5.1241
H15 6.8604 1.0981 4.5671 3.1826 5.4483 2.0897 7.5840 1.7792 7.0670 7.2862 5.5568 5.2668 5.1241 4.8063 1.7793
H16 6.8604 1.0981 4.5671 3.1826 5.4483 2.0897 7.5840 1.7792 7.2862 7.0670 5.2668 5.5568 4.8063 5.1241 1.7793
Maximum atom distance is 7.5840Å between atoms H7 and H15.
picture of 2-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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