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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2245 -2.8355 0.0000   -3.0851 -0.1467 0.0000
C2 -1.7345 2.8631 0.0000   3.3341 -0.2993 0.0000
C3 0.9333 -0.2973 0.0000   -0.6773 0.7076 0.0000
C4 0.0000 0.8316 0.0000   0.7469 0.3656 0.0000
C5 0.2304 -1.6715 0.0000   -1.6027 -0.5279 0.0000
C6 -0.7880 1.7496 0.0000   1.9179 0.0613 0.0000
H7 0.7047 -3.8000 0.0000   -3.7229 -1.0375 0.0000
H8 -2.7718 2.5057 0.0000   3.4691 -1.3881 0.0000
H9 1.8721 -2.8063 0.8851   -3.3436 0.4478 0.8851
H10 1.8721 -2.8063 -0.8851   -3.3436 0.4478 -0.8851
H11 -0.4240 -1.7346 -0.8782   -1.3716 -1.1434 -0.8782
H12 -0.4240 -1.7346 0.8782   -1.3716 -1.1434 0.8782
H13 1.5934 -0.2306 -0.8773   -0.9076 1.3298 -0.8773
H14 1.5934 -0.2306 0.8773   -0.9076 1.3298 0.8773
H15 -1.6050 3.4987 0.8848   3.8481 0.0965 0.8848
H16 -1.6050 3.4987 -0.8848   3.8481 0.0965 -0.8848
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4210 2.5549 3.8661 1.5307 5.0073 1.0956 6.6707 1.0971 1.0971 2.1681 2.1681 2.7733 2.7733 6.9937 6.9937
C2 6.4210 4.1358 2.6712 4.9421 1.4614 7.0955 1.0971 6.7774 6.7774 4.8608 4.8608 4.6277 4.6277 1.0971 1.0971
C3 2.5549 4.1358 1.4647 1.5436 2.6744 3.5102 4.6458 2.8214 2.8214 2.1632 2.1632 1.1000 1.1000 4.6513 4.6513
C4 3.8661 2.6712 1.4647 2.5137 1.2098 4.6849 3.2381 4.1860 4.1860 2.7452 2.7452 2.1064 2.1064 3.2361 3.2361
C5 1.5307 4.9421 1.5436 2.5137 3.5695 2.1806 5.1442 2.1832 2.1832 1.0970 1.0970 2.1688 2.1688 5.5573 5.5573
C6 5.0073 1.4614 2.6744 1.2098 3.5695 5.7468 2.1230 5.3494 5.3494 3.6115 3.6115 3.2190 3.2190 2.1236 2.1236
H7 1.0956 7.0955 3.5102 4.6849 2.1806 5.7468 7.2005 1.7702 1.7702 2.5122 2.5122 3.7815 3.7815 7.7064 7.7064
H8 6.6707 1.0971 4.6458 3.2381 5.1442 2.1230 7.2005 7.1110 7.1110 4.9258 4.9258 5.2261 5.2261 1.7693 1.7693
H9 1.0971 6.7774 2.8214 4.1860 2.1832 5.3494 1.7702 7.1110 1.7702 3.0870 2.5339 3.1333 2.5907 7.2002 7.4146
H10 1.0971 6.7774 2.8214 4.1860 2.1832 5.3494 1.7702 7.1110 1.7702 2.5339 3.0870 2.5907 3.1333 7.4146 7.2002
H11 2.1681 4.8608 2.1632 2.7452 1.0970 3.6115 2.5122 4.9258 3.0870 2.5339 1.7564 2.5163 3.0682 5.6472 5.3649
H12 2.1681 4.8608 2.1632 2.7452 1.0970 3.6115 2.5122 4.9258 2.5339 3.0870 1.7564 3.0682 2.5163 5.3649 5.6472
H13 2.7733 4.6277 1.1000 2.1064 2.1688 3.2190 3.7815 5.2261 3.1333 2.5907 2.5163 3.0682 1.7546 5.2195 4.9130
H14 2.7733 4.6277 1.1000 2.1064 2.1688 3.2190 3.7815 5.2261 2.5907 3.1333 3.0682 2.5163 1.7546 4.9130 5.2195
H15 6.9937 1.0971 4.6513 3.2361 5.5573 2.1236 7.7064 1.7693 7.2002 7.4146 5.6472 5.3649 5.2195 4.9130 1.7696
H16 6.9937 1.0971 4.6513 3.2361 5.5573 2.1236 7.7064 1.7693 7.4146 7.2002 5.3649 5.6472 4.9130 5.2195 1.7696
Maximum atom distance is 7.7064Å 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 112.415 C2 C6 C4 179.721
C3 C4 C6 178.938 C4 C3 C5 113.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.103 C1 C5 H12 110.103
C3 C5 H11 108.832 C3 C5 H12 108.832
C4 C3 H13 109.618 C4 C3 H14 109.618
C5 C1 H7 111.179 C5 C1 H9 111.292
C5 C1 H10 111.292 C5 C3 H13 109.098
C5 C3 H14 109.098 C6 C2 H8 111.353
C6 C2 H15 111.407 C6 C2 H16 111.407
H7 C1 H9 107.666 H7 C1 H10 107.666
H8 C2 H15 107.477 H8 C2 H16 107.477
H9 C1 H10 107.561 H11 C5 H12 106.360
H13 C3 H14 105.798 H15 C2 H16 107.508

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