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Geometry for C6H10 (3-Hexyne) 1A1 C2V

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3 INChIKey=DQQNMIPXXNPGCV-UHFFFAOYSA-N

CID/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5995 -0.5670   -0.5670 0.0001 0.5995
C2 -0.0000 -0.5995 -0.5670   -0.5670 0.0001 -0.5995
C3 0.0000 2.0667 -0.5492   -0.5492 0.0002 2.0667
C4 -0.0000 -2.0667 -0.5492   -0.5492 0.0001 -2.0667
C5 -0.0000 2.6374 0.8684   0.8683 -0.0002 2.6374
C6 0.0000 -2.6374 0.8684   0.8683 -0.0001 -2.6374
H7 0.8728 2.4293 -1.0928   -1.0926 0.8730 2.4293
H8 -0.8727 2.4293 -1.0929   -1.0930 -0.8724 2.4293
H9 -0.8728 -2.4293 -1.0928   -1.0929 -0.8726 -2.4293
H10 0.8727 -2.4293 -1.0929   -1.0927 0.8729 -2.4293
H11 -0.0000 3.7258 0.8411   0.8411 -0.0002 3.7258
H12 -0.8803 2.3082 1.4158   1.4156 -0.8806 2.3082
H13 0.8802 2.3082 1.4159   1.4161 0.8799 2.3082
H14 0.0000 -3.7258 0.8411   0.8411 -0.0001 -3.7258
H15 0.8803 -2.3082 1.4158   1.4160 0.8800 -2.3082
H16 -0.8802 -2.3082 1.4159   1.4157 -0.8805 -2.3082
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.1991 1.4672 2.6663 2.4926 3.5409 2.0943 2.0943 3.1956 3.1956 3.4288 2.7615 2.7615 4.5488 3.6278 3.6279
C2 1.1991 2.6663 1.4672 3.5409 2.4926 3.1956 3.1956 2.0943 2.0943 4.5488 3.6278 3.6279 3.4288 2.7615 2.7615
C3 1.4672 2.6663 4.1334 1.5282 4.9130 1.0902 1.0902 4.6121 4.6121 2.1647 2.1667 2.1667 5.9570 4.8761 4.8761
C4 2.6663 1.4672 4.1334 4.9130 1.5282 4.6121 4.6121 1.0902 1.0902 5.9570 4.8761 4.8761 2.1647 2.1667 2.1667
C5 2.4926 3.5409 1.5282 4.9130 5.2748 2.1566 2.1566 5.5026 5.5027 1.0888 1.0876 1.0876 6.3633 5.0531 5.0531
C6 3.5409 2.4926 4.9130 1.5282 5.2748 5.5026 5.5027 2.1566 2.1566 6.3633 5.0531 5.0531 1.0888 1.0876 1.0876
H7 2.0943 3.1956 1.0902 4.6121 2.1566 5.5026 1.7455 5.1627 4.8586 2.4865 3.0628 2.5116 6.5105 5.3607 5.6401
H8 2.0943 3.1956 1.0902 4.6121 2.1566 5.5027 1.7455 4.8586 5.1626 2.4865 2.5116 3.0628 6.5106 5.6401 5.3608
H9 3.1956 2.0943 4.6121 1.0902 5.5026 2.1566 5.1627 4.8586 1.7455 6.5105 5.3607 5.6401 2.4865 3.0628 2.5116
H10 3.1956 2.0943 4.6121 1.0902 5.5027 2.1566 4.8586 5.1626 1.7455 6.5106 5.6401 5.3608 2.4865 2.5116 3.0628
H11 3.4288 4.5488 2.1647 5.9570 1.0888 6.3633 2.4865 2.4865 6.5105 6.5106 1.7649 1.7649 7.4517 6.1249 6.1249
H12 2.7615 3.6278 2.1667 4.8761 1.0876 5.0531 3.0628 2.5116 5.3607 5.6401 1.7649 1.7605 6.1249 4.9407 4.6164
H13 2.7615 3.6279 2.1667 4.8761 1.0876 5.0531 2.5116 3.0628 5.6401 5.3608 1.7649 1.7605 6.1249 4.6164 4.9407
H14 4.5488 3.4288 5.9570 2.1647 6.3633 1.0888 6.5105 6.5106 2.4865 2.4865 7.4517 6.1249 6.1249 1.7649 1.7649
H15 3.6278 2.7615 4.8761 2.1667 5.0531 1.0876 5.3607 5.6401 3.0628 2.5116 6.1249 4.9407 4.6164 1.7649 1.7605
H16 3.6279 2.7615 4.8761 2.1667 5.0531 1.0876 5.6401 5.3608 2.5116 3.0628 6.1249 4.6164 4.9407 1.7649 1.7605
Maximum atom distance is 7.4517Å between atoms H11 and H14.
picture of 3-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 179.308 C1 C3 C5 112.621
C2 C1 C3 179.308 C2 C4 C6 112.621
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.061 C1 C3 H8 109.061
C2 C4 H9 109.061 C2 C4 H10 109.061
C3 C5 H11 110.495 C3 C5 H12 110.728
C3 C5 H13 110.728 C4 C6 H14 110.495
C4 C6 H15 110.728 C4 C6 H16 110.728
C5 C3 H7 109.772 C5 C3 H8 109.772
C6 C4 H9 109.772 C6 C4 H10 109.772
H7 C3 H8 106.355 H9 C4 H10 106.355
H11 C5 H12 108.371 H11 C5 H13 108.371
H12 C5 H13 108.059 H14 C6 H15 108.371
H14 C6 H16 108.371 H15 C6 H15 0.000

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