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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2358 -2.8195 0.0000   -1.9838 2.3540 0.0000
C2 -1.7514 2.8411 0.0000   1.7755 -2.8261 0.0000
C3 0.9372 -0.2918 0.0000   0.1521 0.9697 0.0000
C4 0.0000 0.8320 0.0000   0.7464 -0.3674 0.0000
C5 0.2372 -1.6618 0.0000   -1.3862 0.9468 0.0000
C6 -0.7941 1.7389 0.0000   1.2094 -1.4805 0.0000
H7 0.7201 -3.7821 0.0000   -3.0752 2.3164 0.0000
H8 -2.7769 2.4647 0.0000   0.9848 -3.5799 0.0000
H9 1.8799 -2.7856 0.8826   -1.6689 2.9169 0.8826
H10 1.8799 -2.7856 -0.8826   -1.6689 2.9169 -0.8826
H11 -0.4125 -1.7269 -0.8762   -1.7316 0.3926 -0.8762
H12 -0.4125 -1.7269 0.8762   -1.7316 0.3926 0.8762
H13 1.5879 -0.2147 -0.8772   0.5087 1.5195 -0.8772
H14 1.5879 -0.2147 0.8772   0.5087 1.5195 0.8772
H15 -1.6209 3.4694 0.8839   2.3968 -2.9866 0.8839
H16 -1.6209 3.4694 -0.8839   2.3968 -2.9866 -0.8839
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4004 2.5452 3.8549 1.5288 4.9899 1.0920 6.6351 1.0931 1.0931 2.1629 2.1629 2.7710 2.7710 6.9637 6.9637
C2 6.4004 4.1284 2.6654 4.9225 1.4599 7.0693 1.0924 6.7546 6.7546 4.8402 4.8402 4.6107 4.6107 1.0923 1.0923
C3 2.5452 4.1284 1.4633 1.5384 2.6685 3.4970 4.6252 2.8083 2.8083 2.1561 2.1561 1.0949 1.0949 4.6338 4.6338
C4 3.8549 2.6654 1.4633 2.5050 1.2054 4.6699 3.2213 4.1713 4.1713 2.7360 2.7360 2.0944 2.0944 3.2195 3.2195
C5 1.5288 4.9225 1.5384 2.5050 3.5536 2.1746 5.1101 2.1772 2.1772 1.0928 1.0928 2.1651 2.1651 5.5284 5.5284
C6 4.9899 1.4599 2.6685 1.2054 3.5536 5.7248 2.1115 5.3292 5.3292 3.5951 3.5951 3.2031 3.2031 2.1118 2.1118
H7 1.0920 7.0693 3.4970 4.6699 2.1746 5.7248 7.1590 1.7655 1.7655 2.5048 2.5048 3.7747 3.7747 7.6711 7.6711
H8 6.6351 1.0924 4.6252 3.2213 5.1101 2.1115 7.1590 7.0732 7.0732 4.8916 4.8916 5.1962 5.1962 1.7684 1.7684
H9 1.0931 6.7546 2.8083 4.1713 2.1772 5.3292 1.7655 7.0732 1.7651 3.0772 2.5251 3.1291 2.5874 7.1681 7.3825
H10 1.0931 6.7546 2.8083 4.1713 2.1772 5.3292 1.7655 7.0732 1.7651 2.5251 3.0772 2.5874 3.1291 7.3825 7.1681
H11 2.1629 4.8402 2.1561 2.7360 1.0928 3.5951 2.5048 4.8916 3.0772 2.5251 1.7524 2.5077 3.0599 5.6178 5.3350
H12 2.1629 4.8402 2.1561 2.7360 1.0928 3.5951 2.5048 4.8916 2.5251 3.0772 1.7524 3.0599 2.5077 5.3350 5.6178
H13 2.7710 4.6107 1.0949 2.0944 2.1651 3.2031 3.7747 5.1962 3.1291 2.5874 2.5077 3.0599 1.7543 5.1933 4.8856
H14 2.7710 4.6107 1.0949 2.0944 2.1651 3.2031 3.7747 5.1962 2.5874 3.1291 3.0599 2.5077 1.7543 4.8856 5.1933
H15 6.9637 1.0923 4.6338 3.2195 5.5284 2.1118 7.6711 1.7684 7.1681 7.3825 5.6178 5.3350 5.1933 4.8856 1.7678
H16 6.9637 1.0923 4.6338 3.2195 5.5284 2.1118 7.6711 1.7684 7.3825 7.1681 5.3350 5.6178 4.8856 5.1933 1.7678
Maximum atom distance is 7.6711Å 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 112.159 C2 C6 C4 179.768
C3 C4 C6 178.621 C4 C3 C5 113.111
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.075 C1 C5 H12 110.075
C3 C5 H11 108.880 C3 C5 H12 108.880
C4 C3 H13 109.061 C4 C3 H14 109.061
C5 C1 H7 111.042 C5 C1 H9 111.185
C5 C1 H10 111.185 C5 C3 H13 109.458
C5 C3 H14 109.458 C6 C2 H8 110.816
C6 C2 H15 110.853 C6 C2 H16 110.853
H7 C1 H9 107.792 H7 C1 H10 107.792
H8 C2 H15 108.082 H8 C2 H16 108.082
H9 C1 H10 107.680 H11 C5 H12 106.606
H13 C3 H14 106.474 H15 C2 H16 108.038

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