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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

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1801 -2.8366 0.0000   -3.0690 -0.1430 0.0000
C2 -1.6835 2.8765 0.0000   3.3197 -0.2953 0.0000
C3 0.9241 -0.3116 0.0000   -0.6761 0.7028 0.0000
C4 0.0000 0.8307 0.0000   0.7513 0.3544 0.0000
C5 0.2060 -1.6644 0.0000   -1.5932 -0.5238 0.0000
C6 -0.7549 1.7423 0.0000   1.8978 0.0606 0.0000
H7 0.6503 -3.7818 0.0000   -3.6977 -1.0254 0.0000
H8 -2.7091 2.5304 0.0000   3.4443 -1.3706 0.0000
H9 1.8196 -2.8163 0.8762   -3.3234 0.4441 0.8762
H10 1.8196 -2.8163 -0.8762   -3.3234 0.4441 -0.8762
H11 -0.4400 -1.7208 -0.8690   -1.3685 -1.1321 -0.8690
H12 -0.4400 -1.7208 0.8690   -1.3685 -1.1321 0.8690
H13 1.5686 -0.2407 -0.8697   -0.8869 1.3159 -0.8697
H14 1.5686 -0.2407 0.8697   -0.8869 1.3159 0.8697
H15 -1.5340 3.4931 0.8771   3.8136 0.1030 0.8771
H16 -1.5340 3.4931 -0.8771   3.8136 0.1030 -0.8771
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3906 2.5380 3.8526 1.5242 4.9710 1.0835 6.6280 1.0849 1.0849 2.1506 2.1506 2.7652 2.7652 6.9427 6.9427
C2 6.3906 4.1186 2.6494 4.9182 1.4658 7.0554 1.0825 6.7414 6.7414 4.8410 4.8410 4.5878 4.5878 1.0825 1.0825
C3 2.5380 4.1186 1.4693 1.5315 2.6528 3.4810 4.6127 2.8006 2.8006 2.1451 2.1451 1.0848 1.0848 4.6138 4.6138
C4 3.8526 2.6494 1.4693 2.5036 1.1835 4.6582 3.1982 4.1689 4.1689 2.7311 2.7311 2.0891 2.0891 3.1954 3.1954
C5 1.5242 4.9182 1.5315 2.5036 3.5396 2.1635 5.1082 2.1676 2.1676 1.0843 1.0843 2.1541 2.1541 5.5132 5.5132
C6 4.9710 1.4658 2.6528 1.1835 3.5396 5.7000 2.1072 5.3081 5.3081 3.5843 3.5843 3.1759 3.1759 2.1075 2.1075
H7 1.0835 7.0554 3.4810 4.6582 2.1635 5.7000 7.1505 1.7514 1.7514 2.4883 2.4883 3.7602 3.7602 7.6462 7.6462
H8 6.6280 1.0825 4.6127 3.1982 5.1082 2.1072 7.1505 7.0615 7.0615 4.8965 4.8965 5.1704 5.1704 1.7541 1.7541
H9 1.0849 6.7414 2.8006 4.1689 2.1676 5.3081 1.7514 7.0615 1.7523 3.0581 2.5112 3.1217 2.5879 7.1453 7.3572
H10 1.0849 6.7414 2.8006 4.1689 2.1676 5.3081 1.7514 7.0615 1.7523 2.5112 3.0581 2.5879 3.1217 7.3572 7.1453
H11 2.1506 4.8410 2.1451 2.7311 1.0843 3.5843 2.4883 4.8965 3.0581 2.5112 1.7380 2.4950 3.0411 5.6062 5.3274
H12 2.1506 4.8410 2.1451 2.7311 1.0843 3.5843 2.4883 4.8965 2.5112 3.0581 1.7380 3.0411 2.4950 5.3274 5.6062
H13 2.7652 4.5878 1.0848 2.0891 2.1541 3.1759 3.7602 5.1704 3.1217 2.5879 2.4950 3.0411 1.7393 5.1592 4.8545
H14 2.7652 4.5878 1.0848 2.0891 2.1541 3.1759 3.7602 5.1704 2.5879 3.1217 3.0411 2.4950 1.7393 4.8545 5.1592
H15 6.9427 1.0825 4.6138 3.1954 5.5132 2.1075 7.6462 1.7541 7.1453 7.3572 5.6062 5.3274 5.1592 4.8545 1.7542
H16 6.9427 1.0825 4.6138 3.1954 5.5132 2.1075 7.6462 1.7541 7.3572 7.1453 5.3274 5.6062 4.8545 5.1592 1.7542
Maximum atom distance is 7.6462Å 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 112.313 C2 C6 C4 179.680
C3 C4 C6 179.341 C4 C3 C5 113.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.924 C1 C5 H12 109.924
C3 C5 H11 108.982 C3 C5 H12 108.982
C4 C3 H13 108.832 C4 C3 H14 108.832
C5 C1 H7 111.001 C5 C1 H9 111.243
C5 C1 H10 111.243 C5 C3 H13 109.655
C5 C3 H14 109.655 C6 C2 H8 110.663
C6 C2 H15 110.686 C6 C2 H16 110.686
H7 C1 H9 107.733 H7 C1 H10 107.733
H8 C2 H15 108.238 H8 C2 H16 108.238
H9 C1 H10 107.720 H11 C5 H12 106.540
H13 C3 H14 106.585 H15 C2 H16 108.237

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