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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3425 -2.7664 0.0000   -1.7854 2.5035 0.0000
C2 -1.9356 2.8307 0.0000   1.5577 -3.0550 0.0000
C3 0.9895 -0.2214 0.0000   0.2796 0.9746 0.0000
C4 0.0000 0.8909 0.0000   0.7820 -0.4267 0.0000
C5 0.3051 -1.6183 0.0000   -1.2745 1.0430 0.0000
C6 -0.9003 1.7585 0.0000   1.1124 -1.6326 0.0000
H7 0.8470 -3.7523 0.0000   -2.8881 2.5408 0.0000
H8 -2.9505 2.3958 0.0000   0.6898 -3.7376 0.0000
H9 1.9932 -2.7158 0.8919   -1.4293 3.0505 0.8919
H10 1.9932 -2.7158 -0.8919   -1.4293 3.0505 -0.8919
H11 -0.3502 -1.6947 -0.8851   -1.6554 0.5044 -0.8851
H12 -0.3502 -1.6947 0.8851   -1.6554 0.5044 0.8851
H13 1.6437 -0.1300 -0.8862   0.6732 1.5051 -0.8862
H14 1.6437 -0.1300 0.8862   0.6732 1.5051 0.8862
H15 -1.8372 3.4709 0.8941   2.1669 -3.2753 0.8941
H16 -1.8372 3.4709 -0.8941   2.1669 -3.2753 -0.8941
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4864 2.5694 3.8959 1.5473 5.0502 1.1034 6.7140 1.1052 1.1052 2.1901 2.1901 2.7977 2.7977 7.0579 7.0579
C2 6.4864 4.2275 2.7404 4.9815 1.4905 7.1469 1.1042 6.8553 6.8553 4.8762 4.8762 4.7289 4.7289 1.1041 1.1041
C3 2.5694 4.2275 1.4887 1.5556 2.7370 3.5337 4.7300 2.8329 2.8329 2.1791 2.1791 1.1053 1.1053 4.7353 4.7353
C4 3.8959 2.7404 1.4887 2.5277 1.2503 4.7197 3.3121 4.2162 4.2162 2.7552 2.7552 2.1282 2.1282 3.2911 3.2911
C5 1.5473 4.9815 1.5556 2.5277 3.5855 2.2017 5.1684 2.2022 2.2022 1.1039 1.1039 2.1892 2.1892 5.5937 5.5937
C6 5.0502 1.4905 2.7370 1.2503 3.5855 5.7811 2.1470 5.4025 5.4025 3.6070 3.6070 3.2899 3.2899 2.1470 2.1470
H7 1.1034 7.1469 3.5337 4.7197 2.2017 5.7811 7.2263 1.7842 1.7842 2.5397 2.5397 3.8133 3.8133 7.7575 7.7575
H8 6.7140 1.1042 4.7300 3.3121 5.1684 2.1470 7.2263 7.1669 7.1669 4.9272 4.9272 5.3171 5.3171 1.7874 1.7874
H9 1.1052 6.8553 2.8329 4.2162 2.2022 5.4025 1.7842 7.1669 1.7838 3.1131 2.5562 3.1576 2.6094 7.2765 7.4925
H10 1.1052 6.8553 2.8329 4.2162 2.2022 5.4025 1.7842 7.1669 1.7838 2.5562 3.1131 2.6094 3.1576 7.4925 7.2765
H11 2.1901 4.8762 2.1791 2.7552 1.1039 3.6070 2.5397 4.9272 3.1131 2.5562 1.7701 2.5346 3.0922 5.6622 5.3754
H12 2.1901 4.8762 2.1791 2.7552 1.1039 3.6070 2.5397 4.9272 2.5562 3.1131 1.7701 3.0922 2.5346 5.3754 5.6622
H13 2.7977 4.7289 1.1053 2.1282 2.1892 3.2899 3.8133 5.3171 3.1576 2.6094 2.5346 3.0922 1.7724 5.3153 5.0083
H14 2.7977 4.7289 1.1053 2.1282 2.1892 3.2899 3.8133 5.3171 2.6094 3.1576 3.0922 2.5346 1.7724 5.0083 5.3153
H15 7.0579 1.1041 4.7353 3.2911 5.5937 2.1470 7.7575 1.7874 7.2765 7.4925 5.6622 5.3754 5.3153 5.0083 1.7882
H16 7.0579 1.1041 4.7353 3.2911 5.5937 2.1470 7.7575 1.7874 7.4925 7.2765 5.3754 5.6622 5.0083 5.3153 1.7882
Maximum atom distance is 7.7575Å 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 111.800 C2 C6 C4 177.935
C3 C4 C6 175.597 C4 C3 C5 112.242
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.280 C1 C5 H12 110.280
C3 C5 H11 108.863 C3 C5 H12 108.863
C4 C3 H13 109.366 C4 C3 H14 109.366
C5 C1 H7 111.218 C5 C1 H9 111.149
C5 C1 H10 111.149 C5 C3 H13 109.554
C5 C3 H14 109.554 C6 C2 H8 110.797
C6 C2 H15 110.807 C6 C2 H16 110.807
H7 C1 H9 107.774 H7 C1 H10 107.774
H8 C2 H15 108.080 H8 C2 H16 108.080
H9 C1 H10 107.606 H11 C5 H12 106.601
H13 C3 H14 106.598 H15 C2 H16 108.160

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