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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

MP2/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2915 -2.7753 0.0000   -1.8395 2.4468 0.0000
C2 -1.8304 2.7809 0.0000   1.5904 -2.9247 0.0000
C3 0.9566 -0.2731 0.0000   0.2098 0.9725 0.0000
C4 0.0000 0.8287 0.0000   0.7309 -0.3904 0.0000
C5 0.2752 -1.6431 0.0000   -1.3196 1.0169 0.0000
C6 -0.8325 1.7169 0.0000   1.1221 -1.5432 0.0000
H7 0.8006 -3.7467 0.0000   -2.9276 2.4715 0.0000
H8 -2.8383 2.3690 0.0000   0.7522 -3.6197 0.0000
H9 1.9328 -2.7248 0.8780   -1.4928 2.9886 0.8780
H10 1.9328 -2.7248 -0.8780   -1.4928 2.9886 -0.8780
H11 -0.3726 -1.7135 -0.8729   -1.6869 0.4787 -0.8729
H12 -0.3726 -1.7135 0.8729   -1.6869 0.4787 0.8729
H13 1.6042 -0.1916 -0.8744   0.5868 1.5053 -0.8744
H14 1.6042 -0.1916 0.8744   0.5868 1.5053 0.8744
H15 -1.7266 3.4142 0.8783   2.1980 -3.1315 0.8783
H16 -1.7266 3.4142 -0.8783   2.1980 -3.1315 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3732 2.5245 3.8284 1.5215 4.9690 1.0884 6.5969 1.0884 1.0884 2.1584 2.1584 2.7456 2.7456 6.9419 6.9419
C2 6.3732 4.1345 2.6761 4.8994 1.4587 7.0379 1.0888 6.7264 6.7264 4.8048 4.8048 4.6257 4.6257 1.0878 1.0878
C3 2.5245 4.1345 1.4591 1.5301 2.6760 3.4771 4.6241 2.7811 2.7811 2.1456 2.1456 1.0911 1.0911 4.6441 4.6441
C4 3.8284 2.6761 1.4591 2.4870 1.2174 4.6449 3.2293 4.1393 4.1393 2.7136 2.7136 2.0926 2.0926 3.2307 3.2307
C5 1.5215 4.8994 1.5301 2.4870 3.5378 2.1683 5.0784 2.1653 2.1653 1.0893 1.0893 2.1535 2.1535 5.5094 5.5094
C6 4.9690 1.4587 2.6760 1.2174 3.5378 5.7025 2.1091 5.3053 5.3053 3.5694 3.5694 3.2163 3.2163 2.1099 2.1099
H7 1.0884 7.0379 3.4771 4.6449 2.1683 5.7025 7.1164 1.7598 1.7598 2.5045 2.5045 3.7482 3.7482 7.6444 7.6444
H8 6.5969 1.0888 4.6241 3.2293 5.0784 2.1091 7.1164 7.0343 7.0343 4.8485 4.8485 5.2017 5.2017 1.7607 1.7607
H9 1.0884 6.7264 2.7811 4.1393 2.1653 5.3053 1.7598 7.0343 1.7559 3.0665 2.5174 3.0977 2.5544 7.1469 7.3595
H10 1.0884 6.7264 2.7811 4.1393 2.1653 5.3053 1.7598 7.0343 1.7559 2.5174 3.0665 2.5544 3.0977 7.3595 7.1469
H11 2.1584 4.8048 2.1456 2.7136 1.0893 3.5694 2.5045 4.8485 3.0665 2.5174 1.7459 2.4948 3.0458 5.5851 5.3034
H12 2.1584 4.8048 2.1456 2.7136 1.0893 3.5694 2.5045 4.8485 2.5174 3.0665 1.7459 3.0458 2.4948 5.3034 5.5851
H13 2.7456 4.6257 1.0911 2.0926 2.1535 3.2163 3.7482 5.2017 3.0977 2.5544 2.4948 3.0458 1.7488 5.2122 4.9087
H14 2.7456 4.6257 1.0911 2.0926 2.1535 3.2163 3.7482 5.2017 2.5544 3.0977 3.0458 2.4948 1.7488 4.9087 5.2122
H15 6.9419 1.0878 4.6441 3.2307 5.5094 2.1099 7.6444 1.7607 7.1469 7.3595 5.5851 5.3034 5.2122 4.9087 1.7566
H16 6.9419 1.0878 4.6441 3.2307 5.5094 2.1099 7.6444 1.7607 7.3595 7.1469 5.3034 5.5851 4.9087 5.2122 1.7566
Maximum atom distance is 7.6444Å 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 111.642 C2 C6 C4 179.984
C3 C4 C6 177.819 C4 C3 C5 112.586
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.432 C1 C5 H12 110.432
C3 C5 H11 108.829 C3 C5 H12 108.829
C4 C3 H13 109.432 C4 C3 H14 109.432
C5 C1 H7 111.282 C5 C1 H9 111.039
C5 C1 H10 111.039 C5 C3 H13 109.344
C5 C3 H14 109.344 C6 C2 H8 110.936
C6 C2 H15 111.061 C6 C2 H16 111.061
H7 C1 H9 107.890 H7 C1 H10 107.890
H8 C2 H15 107.975 H8 C2 H16 107.975
H9 C1 H10 107.539 H11 C5 H12 106.523
H13 C3 H14 106.521 H15 C2 H16 107.689

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