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

B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2327 -2.8240 0.0000   -1.9936 2.3495 0.0000
C2 -1.7449 2.8417 0.0000   1.7841 -2.8173 0.0000
C3 0.9339 -0.2878 0.0000   0.1525 0.9653 0.0000
C4 0.0000 0.8332 0.0000   0.7482 -0.3666 0.0000
C5 0.2363 -1.6634 0.0000   -1.3897 0.9441 0.0000
C6 -0.7930 1.7395 0.0000   1.2132 -1.4775 0.0000
H7 0.7169 -3.7890 0.0000   -3.0871 2.3109 0.0000
H8 -2.7782 2.4765 0.0000   1.0016 -3.5845 0.0000
H9 1.8799 -2.7927 0.8839   -1.6808 2.9169 0.8839
H10 1.8799 -2.7927 -0.8839   -1.6808 2.9169 -0.8839
H11 -0.4180 -1.7273 -0.8768   -1.7351 0.3847 -0.8768
H12 -0.4180 -1.7273 0.8768   -1.7351 0.3847 0.8768
H13 1.5943 -0.2188 -0.8756   0.5050 1.5280 -0.8756
H14 1.5943 -0.2188 0.8756   0.5050 1.5280 0.8756
H15 -1.6205 3.4776 0.8838   2.4099 -2.9853 0.8838
H16 -1.6205 3.4776 -0.8838   2.4099 -2.9853 -0.8838
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4005 2.5538 3.8593 1.5297 4.9929 1.0942 6.6470 1.0960 1.0960 2.1671 2.1671 2.7721 2.7721 6.9737 6.9737
C2 6.4005 4.1194 2.6606 4.9215 1.4564 7.0729 1.0959 6.7577 6.7577 4.8379 4.8379 4.6134 4.6134 1.0959 1.0959
C3 2.5538 4.1194 1.4590 1.5424 2.6631 3.5080 4.6283 2.8198 2.8198 2.1607 2.1607 1.0989 1.0989 4.6351 4.6351
C4 3.8593 2.6606 1.4590 2.5077 1.2043 4.6774 3.2278 4.1788 4.1788 2.7385 2.7385 2.1012 2.1012 3.2249 3.2249
C5 1.5297 4.9215 1.5424 2.5077 3.5551 2.1793 5.1211 2.1813 2.1813 1.0958 1.0958 2.1674 2.1674 5.5370 5.5370
C6 4.9929 1.4564 2.6631 1.2043 3.5551 5.7310 2.1176 5.3354 5.3354 3.5956 3.5956 3.2095 3.2095 2.1182 2.1182
H7 1.0942 7.0729 3.5080 4.6774 2.1793 5.7310 7.1744 1.7682 1.7682 2.5114 2.5114 3.7792 3.7792 7.6843 7.6843
H8 6.6470 1.0959 4.6283 3.2278 5.1211 2.1176 7.1744 7.0883 7.0883 4.9002 4.9002 5.2106 5.2106 1.7673 1.7673
H9 1.0960 6.7577 2.8198 4.1788 2.1813 5.3354 1.7682 7.0883 1.7678 3.0846 2.5328 3.1309 2.5897 7.1812 7.3956
H10 1.0960 6.7577 2.8198 4.1788 2.1813 5.3354 1.7682 7.0883 1.7678 2.5328 3.0846 2.5897 3.1309 7.3956 7.1812
H11 2.1671 4.8379 2.1607 2.7385 1.0958 3.5956 2.5114 4.9002 3.0846 2.5328 1.7535 2.5149 3.0652 5.6247 5.3421
H12 2.1671 4.8379 2.1607 2.7385 1.0958 3.5956 2.5114 4.9002 2.5328 3.0846 1.7535 3.0652 2.5149 5.3421 5.6247
H13 2.7721 4.6134 1.0989 2.1012 2.1674 3.2095 3.7792 5.2106 3.1309 2.5897 2.5149 3.0652 1.7511 5.2052 4.8988
H14 2.7721 4.6134 1.0989 2.1012 2.1674 3.2095 3.7792 5.2106 2.5897 3.1309 3.0652 2.5149 1.7511 4.8988 5.2052
H15 6.9737 1.0959 4.6351 3.2249 5.5370 2.1182 7.6843 1.7673 7.1812 7.3956 5.6247 5.3421 5.2052 4.8988 1.7675
H16 6.9737 1.0959 4.6351 3.2249 5.5370 2.1182 7.6843 1.7673 7.3956 7.1812 5.3421 5.6247 4.8988 5.2052 1.7675
Maximum atom distance is 7.6843Å 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 112.464 C2 C6 C4 179.636
C3 C4 C6 178.618 C4 C3 C5 113.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.157 C1 C5 H12 110.157
C3 C5 H11 108.790 C3 C5 H12 108.790
C4 C3 H13 109.663 C4 C3 H14 109.663
C5 C1 H7 111.227 C5 C1 H9 111.283
C5 C1 H10 111.283 C5 C3 H13 109.134
C5 C3 H14 109.134 C6 C2 H8 111.356
C6 C2 H15 111.404 C6 C2 H16 111.404
H7 C1 H9 107.672 H7 C1 H10 107.672
H8 C2 H15 107.481 H8 C2 H16 107.481
H9 C1 H10 107.517 H11 C5 H12 106.277
H13 C3 H14 105.652 H15 C2 H16 107.502

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