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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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2572 -2.8096 0.0000   -1.9280 2.3994 0.0000
C2 -1.7854 2.8369 0.0000   1.7117 -2.8819 0.0000
C3 0.9493 -0.2937 0.0000   0.1712 0.9788 0.0000
C4 0.0000 0.8248 0.0000   0.7342 -0.3759 0.0000
C5 0.2560 -1.6594 0.0000   -1.3604 0.9840 0.0000
C6 -0.8164 1.7375 0.0000   1.1746 -1.5184 0.0000
H7 0.7471 -3.7732 0.0000   -3.0182 2.3844 0.0000
H8 -2.8052 2.4529 0.0000   0.9052 -3.6148 0.0000
H9 1.8974 -2.7685 0.8831   -1.5998 2.9505 0.8831
H10 1.8974 -2.7685 -0.8831   -1.5998 2.9505 -0.8831
H11 -0.3906 -1.7264 -0.8777   -1.7147 0.4390 -0.8777
H12 -0.3906 -1.7264 0.8777   -1.7147 0.4390 0.8777
H13 1.5983 -0.2176 -0.8774   0.5346 1.5219 -0.8774
H14 1.5983 -0.2176 0.8774   0.5346 1.5219 0.8774
H15 -1.6581 3.4628 0.8830   2.3268 -3.0539 0.8830
H16 -1.6581 3.4628 -0.8830   2.3268 -3.0539 -0.8830
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4140 2.5347 3.8457 1.5249 4.9976 1.0903 6.6481 1.0915 1.0915 2.1584 2.1584 2.7576 2.7576 6.9729 6.9729
C2 6.4140 4.1568 2.6900 4.9379 1.4654 7.0786 1.0897 6.7649 6.7649 4.8517 4.8517 4.6421 4.6421 1.0898 1.0898
C3 2.5347 4.1568 1.4670 1.5316 2.6913 3.4854 4.6519 2.7935 2.7935 2.1490 2.1490 1.0939 1.0939 4.6572 4.6572
C4 3.8457 2.6900 1.4670 2.4973 1.2245 4.6583 3.2435 4.1584 4.1584 2.7261 2.7261 2.1002 2.1002 3.2385 3.2385
C5 1.5249 4.9379 1.5316 2.4973 3.5621 2.1701 5.1266 2.1690 2.1690 1.0922 1.0922 2.1564 2.1564 5.5390 5.5390
C6 4.9976 1.4654 2.6913 1.2245 3.5621 5.7282 2.1136 5.3338 5.3338 3.5987 3.5987 3.2284 3.2284 2.1130 2.1130
H7 1.0903 7.0786 3.4854 4.6583 2.1701 5.7282 7.1682 1.7642 1.7642 2.5008 2.5008 3.7598 3.7598 7.6762 7.6762
H8 6.6481 1.0897 4.6519 3.2435 5.1266 2.1136 7.1682 7.0823 7.0823 4.9059 4.9059 5.2242 5.2242 1.7650 1.7650
H9 1.0915 6.7649 2.7935 4.1584 2.1690 5.3338 1.7642 7.0823 1.7662 3.0694 2.5142 3.1138 2.5684 7.1744 7.3886
H10 1.0915 6.7649 2.7935 4.1584 2.1690 5.3338 1.7642 7.0823 1.7662 2.5142 3.0694 2.5684 3.1138 7.3886 7.1744
H11 2.1584 4.8517 2.1490 2.7261 1.0922 3.5987 2.5008 4.9059 3.0694 2.5142 1.7554 2.4964 3.0516 5.6245 5.3418
H12 2.1584 4.8517 2.1490 2.7261 1.0922 3.5987 2.5008 4.9059 2.5142 3.0694 1.7554 3.0516 2.4964 5.3418 5.6245
H13 2.7576 4.6421 1.0939 2.1002 2.1564 3.2284 3.7598 5.2242 3.1138 2.5684 2.4964 3.0516 1.7547 5.2200 4.9142
H14 2.7576 4.6421 1.0939 2.1002 2.1564 3.2284 3.7598 5.2242 2.5684 3.1138 3.0516 2.4964 1.7547 4.9142 5.2200
H15 6.9729 1.0898 4.6572 3.2385 5.5390 2.1130 7.6762 1.7650 7.1744 7.3886 5.6245 5.3418 5.2200 4.9142 1.7661
H16 6.9729 1.0898 4.6572 3.2385 5.5390 2.1130 7.6762 1.7650 7.3886 7.1744 5.3418 5.6245 4.9142 5.2200 1.7661
Maximum atom distance is 7.6762Å 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 112.046 C2 C6 C4 179.581
C3 C4 C6 178.509 C4 C3 C5 112.764
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.023 C1 C5 H12 110.023
C3 C5 H11 108.826 C3 C5 H12 108.826
C4 C3 H13 109.322 C4 C3 H14 109.322
C5 C1 H7 111.065 C5 C1 H9 110.900
C5 C1 H10 110.900 C5 C3 H13 109.301
C5 C3 H14 109.301 C6 C2 H8 110.764
C6 C2 H15 110.712 C6 C2 H16 110.712
H7 C1 H9 107.916 H7 C1 H10 107.916
H8 C2 H15 108.156 H8 C2 H16 108.156
H9 C1 H10 108.010 H11 C5 H12 106.952
H13 C3 H14 106.645 H15 C2 H16 108.241

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