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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2483 -2.8157 0.0000   -1.9655 2.3714 0.0000
C2 -1.7655 2.8306 0.0000   1.7485 -2.8412 0.0000
C3 0.9401 -0.2840 0.0000   0.1643 0.9682 0.0000
C4 0.0000 0.8336 0.0000   0.7465 -0.3712 0.0000
C5 0.2442 -1.6609 0.0000   -1.3785 0.9582 0.0000
C6 -0.8037 1.7353 0.0000   1.1959 -1.4923 0.0000
H7 0.7359 -3.7829 0.0000   -3.0596 2.3432 0.0000
H8 -2.7946 2.4537 0.0000   0.9528 -3.5948 0.0000
H9 1.8949 -2.7801 0.8840   -1.6456 2.9345 0.8840
H10 1.8949 -2.7801 -0.8840   -1.6456 2.9345 -0.8840
H11 -0.4086 -1.7270 -0.8774   -1.7283 0.4031 -0.8774
H12 -0.4086 -1.7270 0.8774   -1.7283 0.4031 0.8774
H13 1.5971 -0.2107 -0.8772   0.5224 1.5238 -0.8772
H14 1.5971 -0.2107 0.8772   0.5224 1.5238 0.8772
H15 -1.6439 3.4657 0.8844   2.3713 -3.0151 0.8844
H16 -1.6439 3.4657 -0.8844   2.3713 -3.0151 -0.8844
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4003 2.5504 3.8570 1.5303 4.9922 1.0945 6.6417 1.0959 1.0959 2.1680 2.1680 2.7708 2.7708 6.9716 6.9716
C2 6.4003 4.1257 2.6655 4.9207 1.4577 7.0708 1.0959 6.7573 6.7573 4.8356 4.8356 4.6180 4.6180 1.0956 1.0956
C3 2.5504 4.1257 1.4605 1.5428 2.6680 3.5049 4.6307 2.8149 2.8149 2.1613 2.1613 1.0984 1.0984 4.6390 4.6390
C4 3.8570 2.6655 1.4605 2.5065 1.2078 4.6749 3.2303 4.1751 4.1751 2.7375 2.7375 2.1002 2.1002 3.2268 3.2268
C5 1.5303 4.9207 1.5428 2.5065 3.5542 2.1782 5.1151 2.1815 2.1815 1.0956 1.0956 2.1686 2.1686 5.5344 5.5344
C6 4.9922 1.4577 2.6680 1.2078 3.5542 5.7289 2.1166 5.3341 5.3341 3.5935 3.5935 3.2125 3.2125 2.1172 2.1172
H7 1.0945 7.0708 3.5049 4.6749 2.1782 5.7289 7.1666 1.7693 1.7693 2.5113 2.5113 3.7779 3.7779 7.6804 7.6804
H8 6.6417 1.0959 4.6307 3.2303 5.1151 2.1166 7.1666 7.0828 7.0828 4.8930 4.8930 5.2111 5.2111 1.7693 1.7693
H9 1.0959 6.7573 2.8149 4.1751 2.1815 5.3341 1.7693 7.0828 1.7681 3.0851 2.5328 3.1293 2.5866 7.1787 7.3933
H10 1.0959 6.7573 2.8149 4.1751 2.1815 5.3341 1.7693 7.0828 1.7681 2.5328 3.0851 2.5866 3.1293 7.3933 7.1787
H11 2.1680 4.8356 2.1613 2.7375 1.0956 3.5935 2.5113 4.8930 3.0851 2.5328 1.7548 2.5143 3.0660 5.6209 5.3377
H12 2.1680 4.8356 2.1613 2.7375 1.0956 3.5935 2.5113 4.8930 2.5328 3.0851 1.7548 3.0660 2.5143 5.3377 5.6209
H13 2.7708 4.6180 1.0984 2.1002 2.1686 3.2125 3.7779 5.2111 3.1293 2.5866 2.5143 3.0660 1.7544 5.2080 4.9010
H14 2.7708 4.6180 1.0984 2.1002 2.1686 3.2125 3.7779 5.2111 2.5866 3.1293 3.0660 2.5143 1.7544 4.9010 5.2080
H15 6.9716 1.0956 4.6390 3.2268 5.5344 2.1172 7.6804 1.7693 7.1787 7.3933 5.6209 5.3377 5.2080 4.9010 1.7688
H16 6.9716 1.0956 4.6390 3.2268 5.5344 2.1172 7.6804 1.7693 7.3933 7.1787 5.3377 5.6209 4.9010 5.2080 1.7688
Maximum atom distance is 7.6804Å 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 112.180 C2 C6 C4 179.570
C3 C4 C6 178.354 C4 C3 C5 113.117
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.207 C1 C5 H12 110.207
C3 C5 H11 108.820 C3 C5 H12 108.820
C4 C3 H13 109.506 C4 C3 H14 109.506
C5 C1 H7 111.081 C5 C1 H9 111.261
C5 C1 H10 111.261 C5 C3 H13 109.231
C5 C3 H14 109.231 C6 C2 H8 111.170
C6 C2 H15 111.244 C6 C2 H16 111.244
H7 C1 H9 107.757 H7 C1 H10 107.757
H8 C2 H15 107.675 H8 C2 H16 107.675
H9 C1 H10 107.548 H11 C5 H12 106.426
H13 C3 H14 106.001 H15 C2 H16 107.652

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