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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6025 -0.5723   -0.5723 -0.0005 0.6025
C2 -0.0000 -0.6025 -0.5723   -0.5723 -0.0006 -0.6025
C3 0.0000 2.0621 -0.5512   -0.5512 -0.0005 2.0621
C4 -0.0000 -2.0621 -0.5512   -0.5512 -0.0005 -2.0621
C5 -0.0013 2.6456 0.8736   0.8736 -0.0005 2.6456
C6 0.0013 -2.6456 0.8736   0.8736 0.0022 -2.6456
H7 0.8761 2.4362 -1.0969   -1.0978 0.8750 2.4362
H8 -0.8750 2.4362 -1.0986   -1.0977 -0.8761 2.4362
H9 -0.8761 -2.4362 -1.0969   -1.0961 -0.8771 -2.4362
H10 0.8750 -2.4362 -1.0986   -1.0994 0.8740 -2.4362
H11 -0.0013 3.7393 0.8398   0.8398 -0.0005 3.7393
H12 -0.8858 2.3175 1.4265   1.4274 -0.8845 2.3175
H13 0.8822 2.3176 1.4282   1.4273 0.8836 2.3176
H14 0.0013 -3.7393 0.8398   0.8398 0.0022 -3.7393
H15 0.8858 -2.3175 1.4265   1.4257 0.8872 -2.3175
H16 -0.8822 -2.3176 1.4282   1.4290 -0.8808 -2.3176
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.2049 1.4598 2.6646 2.5030 3.5553 2.0989 2.0989 3.2057 3.2057 3.4400 2.7787 2.7788 4.5656 3.6477 3.6478
C2 1.2049 2.6646 1.4598 3.5553 2.5030 3.2057 3.2057 2.0989 2.0989 4.5656 3.6477 3.6478 3.4400 2.7787 2.7788
C3 1.4598 2.6646 4.1242 1.5397 4.9186 1.0979 1.0979 4.6152 4.6152 2.1790 2.1821 2.1821 5.9658 4.8864 4.8865
C4 2.6646 1.4598 4.1242 4.9186 1.5397 4.6152 4.6152 1.0979 1.0979 5.9658 4.8864 4.8865 2.1790 2.1821 2.1821
C5 2.5030 3.5553 1.5397 4.9186 5.2911 2.1672 2.1672 5.5202 5.5211 1.0943 1.0935 1.0935 6.3850 5.0719 5.0711
C6 3.5553 2.5030 4.9186 1.5397 5.2911 5.5202 5.5211 2.1672 2.1672 6.3850 5.0719 5.0711 1.0943 1.0935 1.0935
H7 2.0989 3.2057 1.0979 4.6152 2.1672 5.5202 1.7511 5.1779 4.8725 2.4938 3.0800 2.5279 6.5310 5.3820 5.6627
H8 2.0989 3.2057 1.0979 4.6152 2.1672 5.5211 1.7511 4.8725 5.1772 2.4938 2.5279 3.0800 6.5317 5.6634 5.3836
H9 3.2057 2.0989 4.6152 1.0979 5.5202 2.1672 5.1779 4.8725 1.7511 6.5310 5.3820 5.6627 2.4938 3.0800 2.5279
H10 3.2057 2.0989 4.6152 1.0979 5.5211 2.1672 4.8725 5.1772 1.7511 6.5317 5.6634 5.3836 2.4938 2.5279 3.0800
H11 3.4400 4.5656 2.1790 5.9658 1.0943 6.3850 2.4938 2.4938 6.5310 6.5317 1.7743 1.7743 7.4786 6.1495 6.1488
H12 2.7787 3.6477 2.1821 4.8864 1.0935 5.0719 3.0800 2.5279 5.3820 5.6634 1.7743 1.7680 6.1495 4.9620 4.6351
H13 2.7788 3.6478 2.1821 4.8865 1.0935 5.0711 2.5279 3.0800 5.6627 5.3836 1.7743 1.7680 6.1488 4.6351 4.9596
H14 4.5656 3.4400 5.9658 2.1790 6.3850 1.0943 6.5310 6.5317 2.4938 2.4938 7.4786 6.1495 6.1488 1.7743 1.7743
H15 3.6477 2.7787 4.8864 2.1821 5.0719 1.0935 5.3820 5.6634 3.0800 2.5279 6.1495 4.9620 4.6351 1.7743 1.7680
H16 3.6478 2.7788 4.8865 2.1821 5.0711 1.0935 5.6627 5.3836 2.5279 3.0800 6.1488 4.6351 4.9596 1.7743 1.7680
Maximum atom distance is 7.4786Å 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 179.174 C1 C3 C5 113.095
C2 C1 C3 179.174 C2 C4 C6 113.095
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.486 C1 C3 H8 109.485
C2 C4 H9 109.486 C2 C4 H10 109.485
C3 C5 H11 110.498 C3 C5 H12 110.788
C3 C5 H13 110.789 C4 C6 H14 110.498
C4 C6 H15 110.788 C4 C6 H16 110.789
C5 C3 H7 109.364 C5 C3 H8 109.363
C6 C4 H9 109.364 C6 C4 H10 109.363
H7 C3 H8 105.787 H9 C4 H10 105.787
H11 C5 H12 108.391 H11 C5 H13 108.391
H12 C5 H13 107.889 H14 C6 H15 108.391
H14 C6 H16 108.391 H15 C6 H15 0.000

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