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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

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2525 -2.8065 0.0000   -1.9632 2.3645 0.0000
C2 -1.7719 2.8214 0.0000   1.7469 -2.8369 0.0000
C3 0.9485 -0.2828 0.0000   0.1659 0.9757 0.0000
C4 0.0000 0.8293 0.0000   0.7438 -0.3667 0.0000
C5 0.2378 -1.6558 0.0000   -1.3799 0.9456 0.0000
C6 -0.8035 1.7302 0.0000   1.1965 -1.4858 0.0000
H7 0.7456 -3.7754 0.0000   -3.0564 2.3384 0.0000
H8 -2.7963 2.4339 0.0000   0.9464 -3.5844 0.0000
H9 1.8931 -2.7556 0.8867   -1.6342 2.9165 0.8867
H10 1.8931 -2.7556 -0.8867   -1.6342 2.9165 -0.8867
H11 -0.4064 -1.7176 -0.8825   -1.7202 0.3951 -0.8825
H12 -0.4064 -1.7176 0.8825   -1.7202 0.3951 0.8825
H13 1.5970 -0.2167 -0.8834   0.5119 1.5282 -0.8834
H14 1.5970 -0.2167 0.8834   0.5119 1.5282 0.8834
H15 -1.6488 3.4531 0.8861   2.3679 -3.0060 0.8861
H16 -1.6488 3.4531 -0.8861   2.3679 -3.0060 -0.8861
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3890 2.5420 3.8454 1.5342 4.9808 1.0936 6.6223 1.0950 1.0950 2.1717 2.1717 2.7579 2.7579 6.9560 6.9560
C2 6.3890 4.1275 2.6661 4.9075 1.4589 7.0608 1.0952 6.7320 6.7320 4.8214 4.8214 4.6217 4.6217 1.0951 1.0951
C3 2.5420 4.1275 1.4616 1.5460 2.6686 3.4986 4.6264 2.7916 2.7916 2.1618 2.1618 1.0979 1.0979 4.6355 4.6355
C4 3.8454 2.6661 1.4616 2.4964 1.2071 4.6647 3.2240 4.1498 4.1498 2.7259 2.7259 2.1035 2.1035 3.2231 3.2231
C5 1.5342 4.9075 1.5460 2.4964 3.5425 2.1796 5.0923 2.1762 2.1762 1.0944 1.0944 2.1676 2.1676 5.5177 5.5177
C6 4.9808 1.4589 2.6686 1.2071 3.5425 5.7194 2.1134 5.3085 5.3085 3.5810 3.5810 3.2145 3.2145 2.1138 2.1138
H7 1.0936 7.0608 3.4986 4.6647 2.1796 5.7194 7.1485 1.7729 1.7729 2.5180 2.5180 3.7643 3.7643 7.6662 7.6662
H8 6.6223 1.0952 4.6264 3.2240 5.0923 2.1134 7.1485 7.0503 7.0503 4.8709 4.8709 5.2065 5.2065 1.7721 1.7721
H9 1.0950 6.7320 2.7916 4.1498 2.1762 5.3085 1.7729 7.0503 1.7733 3.0814 2.5229 3.1091 2.5561 7.1479 7.3645
H10 1.0950 6.7320 2.7916 4.1498 2.1762 5.3085 1.7729 7.0503 1.7733 2.5229 3.0814 2.5561 3.1091 7.3645 7.1479
H11 2.1717 4.8214 2.1618 2.7259 1.0944 3.5810 2.5180 4.8709 3.0814 2.5229 1.7650 2.5032 3.0634 5.6043 5.3179
H12 2.1717 4.8214 2.1618 2.7259 1.0944 3.5810 2.5180 4.8709 2.5229 3.0814 1.7650 3.0634 2.5032 5.3179 5.6043
H13 2.7579 4.6217 1.0979 2.1035 2.1676 3.2145 3.7643 5.2065 3.1091 2.5561 2.5032 3.0634 1.7668 5.2090 4.8993
H14 2.7579 4.6217 1.0979 2.1035 2.1676 3.2145 3.7643 5.2065 2.5561 3.1091 3.0634 2.5032 1.7668 4.8993 5.2090
H15 6.9560 1.0951 4.6355 3.2231 5.5177 2.1138 7.6662 1.7721 7.1479 7.3645 5.6043 5.3179 5.2090 4.8993 1.7721
H16 6.9560 1.0951 4.6355 3.2231 5.5177 2.1138 7.6662 1.7721 7.3645 7.1479 5.3179 5.6043 4.8993 5.2090 1.7721
Maximum atom distance is 7.6662Å 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 111.227 C2 C6 C4 179.861
C3 C4 C6 178.734 C4 C3 C5 112.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.301 C1 C5 H12 110.301
C3 C5 H11 108.709 C3 C5 H12 108.709
C4 C3 H13 109.729 C4 C3 H14 109.729
C5 C1 H7 110.975 C5 C1 H9 110.612
C5 C1 H10 110.612 C5 C3 H13 108.963
C5 C3 H14 108.963 C6 C2 H8 110.872
C6 C2 H15 110.908 C6 C2 H16 110.908
H7 C1 H9 108.202 H7 C1 H10 108.202
H8 C2 H15 108.007 H8 C2 H16 108.007
H9 C1 H10 108.137 H11 C5 H12 107.495
H13 C3 H14 107.150 H15 C2 H16 108.014

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