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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1792 -2.8366 0.0000   -2.0518 2.2863 0.0000
C2 -1.6819 2.8774 0.0000   1.8721 -2.7575 0.0000
C3 0.9233 -0.3124 0.0000   0.1159 0.9678 0.0000
C4 0.0000 0.8305 0.0000   0.7495 -0.3578 0.0000
C5 0.2050 -1.6647 0.0000   -1.4140 0.9022 0.0000
C6 -0.7539 1.7426 0.0000   1.2478 -1.4311 0.0000
H7 0.6492 -3.7816 0.0000   -3.1329 2.2152 0.0000
H8 -2.7075 2.5317 0.0000   1.1182 -3.5341 0.0000
H9 1.8186 -2.8162 0.8762   -1.7579 2.8545 0.8762
H10 1.8186 -2.8162 -0.8762   -1.7579 2.8545 -0.8762
H11 -0.4408 -1.7212 -0.8691   -1.7431 0.3438 -0.8691
H12 -0.4408 -1.7212 0.8691   -1.7431 0.3438 0.8691
H13 1.5678 -0.2418 -0.8695   0.4573 1.5190 -0.8695
H14 1.5678 -0.2418 0.8695   0.4573 1.5190 0.8695
H15 -1.5318 3.4936 0.8770   2.4928 -2.8875 0.8770
H16 -1.5318 3.4936 -0.8770   2.4928 -2.8875 -0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.3903 2.5372 3.8521 1.5240 4.9705 1.0835 6.6277 1.0849 1.0849 2.1504 2.1504 2.7641 2.7641 6.9420 6.9420
C2 6.3903 4.1185 2.6492 4.9185 1.4660 7.0553 1.0824 6.7408 6.7408 4.8418 4.8418 4.5876 4.5876 1.0823 1.0823
C3 2.5372 4.1185 1.4693 1.5313 2.6525 3.4800 4.6121 2.7997 2.7997 2.1449 2.1449 1.0847 1.0847 4.6133 4.6133
C4 3.8521 2.6492 1.4693 2.5037 1.1833 4.6576 3.1976 4.1682 4.1682 2.7314 2.7314 2.0890 2.0890 3.1949 3.1949
C5 1.5240 4.9185 1.5313 2.5037 3.5397 2.1630 5.1081 2.1674 2.1674 1.0842 1.0842 2.1536 2.1536 5.5131 5.5131
C6 4.9705 1.4660 2.6525 1.1833 3.5397 5.6996 2.1070 5.3074 5.3074 3.5848 3.5848 3.1755 3.1755 2.1072 2.1072
H7 1.0835 7.0553 3.4800 4.6576 2.1630 5.6996 7.1503 1.7514 1.7514 2.4878 2.4878 3.7590 3.7590 7.6456 7.6456
H8 6.6277 1.0824 4.6121 3.1976 5.1081 2.1070 7.1503 7.0608 7.0608 4.8970 4.8970 5.1698 5.1698 1.7541 1.7541
H9 1.0849 6.7408 2.7997 4.1682 2.1674 5.3074 1.7514 7.0608 1.7523 3.0578 2.5108 3.1206 2.5866 7.1442 7.3562
H10 1.0849 6.7408 2.7997 4.1682 2.1674 5.3074 1.7514 7.0608 1.7523 2.5108 3.0578 2.5866 3.1206 7.3562 7.1442
H11 2.1504 4.8418 2.1449 2.7314 1.0842 3.5848 2.4878 4.8970 3.0578 2.5108 1.7382 2.4946 3.0407 5.6065 5.3277
H12 2.1504 4.8418 2.1449 2.7314 1.0842 3.5848 2.4878 4.8970 2.5108 3.0578 1.7382 3.0407 2.4946 5.3277 5.6065
H13 2.7641 4.5876 1.0847 2.0890 2.1536 3.1755 3.7590 5.1698 3.1206 2.5866 2.4946 3.0407 1.7390 5.1586 4.8539
H14 2.7641 4.5876 1.0847 2.0890 2.1536 3.1755 3.7590 5.1698 2.5866 3.1206 3.0407 2.4946 1.7390 4.8539 5.1586
H15 6.9420 1.0823 4.6133 3.1949 5.5131 2.1072 7.6456 1.7541 7.1442 7.3562 5.6065 5.3277 5.1586 4.8539 1.7541
H16 6.9420 1.0823 4.6133 3.1949 5.5131 2.1072 7.6456 1.7541 7.3562 7.1442 5.3277 5.6065 4.8539 5.1586 1.7541
Maximum atom distance is 7.6456Å 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 112.285 C2 C6 C4 179.700
C3 C4 C6 179.357 C4 C3 C5 113.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.922 C1 C5 H12 109.922
C3 C5 H11 108.987 C3 C5 H12 108.987
C4 C3 H13 108.830 C4 C3 H14 108.830
C5 C1 H7 110.974 C5 C1 H9 111.243
C5 C1 H10 111.243 C5 C3 H13 109.648
C5 C3 H14 109.648 C6 C2 H8 110.648
C6 C2 H15 110.667 C6 C2 H16 110.667
H7 C1 H9 107.741 H7 C1 H10 107.741
H8 C2 H15 108.255 H8 C2 H16 108.255
H9 C1 H10 107.731 H11 C5 H12 106.566
H13 C3 H14 106.577 H15 C2 H16 108.259

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