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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

B3LYPultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2220 -2.8275 0.0000   -2.0008 2.3420 0.0000
C2 -1.7324 2.8527 0.0000   1.7986 -2.8114 0.0000
C3 0.9308 -0.2963 0.0000   0.1438 0.9662 0.0000
C4 0.0000 0.8325 0.0000   0.7475 -0.3665 0.0000
C5 0.2301 -1.6649 0.0000   -1.3936 0.9396 0.0000
C6 -0.7842 1.7431 0.0000   1.2198 -1.4715 0.0000
H7 0.7037 -3.7869 0.0000   -3.0904 2.2990 0.0000
H8 -2.7600 2.4869 0.0000   1.0178 -3.5730 0.0000
H9 1.8659 -2.7984 0.8809   -1.6912 2.9073 0.8809
H10 1.8659 -2.7984 -0.8809   -1.6912 2.9073 -0.8809
H11 -0.4201 -1.7286 -0.8741   -1.7370 0.3838 -0.8741
H12 -0.4201 -1.7286 0.8741   -1.7370 0.3838 0.8741
H13 1.5823 -0.2219 -0.8749   0.4973 1.5184 -0.8749
H14 1.5823 -0.2219 0.8749   0.4973 1.5184 0.8749
H15 -1.5988 3.4804 0.8818   2.4210 -2.9678 0.8818
H16 -1.5988 3.4804 -0.8818   2.4210 -2.9678 -0.8818
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4026 2.5480 3.8587 1.5282 4.9915 1.0904 6.6407 1.0915 1.0915 2.1606 2.1606 2.7721 2.7721 6.9659 6.9659
C2 6.4026 4.1241 2.6612 4.9255 1.4595 7.0724 1.0908 6.7571 6.7571 4.8450 4.8450 4.6049 4.6049 1.0906 1.0906
C3 2.5480 4.1241 1.4631 1.5376 2.6646 3.4980 4.6225 2.8127 2.8127 2.1542 2.1542 1.0933 1.0933 4.6303 4.6303
C4 3.8587 2.6612 1.4631 2.5080 1.2017 4.6727 3.2178 4.1763 4.1763 2.7386 2.7386 2.0930 2.0930 3.2163 3.2163
C5 1.5282 4.9255 1.5376 2.5080 3.5558 2.1742 5.1164 2.1763 2.1763 1.0913 1.0913 2.1624 2.1624 5.5314 5.5314
C6 4.9915 1.4595 2.6646 1.2017 3.5558 5.7267 2.1111 5.3314 5.3314 3.5986 3.5986 3.1979 3.1979 2.1117 2.1117
H7 1.0904 7.0724 3.4980 4.6727 2.1742 5.7267 7.1664 1.7618 1.7618 2.5027 2.5027 3.7744 3.7744 7.6741 7.6741
H8 6.6407 1.0908 4.6225 3.2178 5.1164 2.1111 7.1664 7.0787 7.0787 4.8999 4.8999 5.1921 5.1921 1.7644 1.7644
H9 1.0915 6.7571 2.8127 4.1763 2.1763 5.3314 1.7618 7.0787 1.7618 3.0741 2.5239 3.1307 2.5921 7.1713 7.3847
H10 1.0915 6.7571 2.8127 4.1763 2.1763 5.3314 1.7618 7.0787 1.7618 2.5239 3.0741 2.5921 3.1307 7.3847 7.1713
H11 2.1606 4.8450 2.1542 2.7386 1.0913 3.5986 2.5027 4.8999 3.0741 2.5239 1.7482 2.5059 3.0559 5.6219 5.3407
H12 2.1606 4.8450 2.1542 2.7386 1.0913 3.5986 2.5027 4.8999 2.5239 3.0741 1.7482 3.0559 2.5059 5.3407 5.6219
H13 2.7721 4.6049 1.0933 2.0930 2.1624 3.1979 3.7744 5.1921 3.1307 2.5921 2.5059 3.0559 1.7497 5.1877 4.8812
H14 2.7721 4.6049 1.0933 2.0930 2.1624 3.1979 3.7744 5.1921 2.5921 3.1307 3.0559 2.5059 1.7497 4.8812 5.1877
H15 6.9659 1.0906 4.6303 3.2163 5.5314 2.1117 7.6741 1.7644 7.1713 7.3847 5.6219 5.3407 5.1877 4.8812 1.7636
H16 6.9659 1.0906 4.6303 3.2163 5.5314 2.1117 7.6741 1.7644 7.3847 7.1713 5.3407 5.6219 4.8812 5.1877 1.7636
Maximum atom distance is 7.6741Å 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 112.419 C2 C6 C4 179.782
C3 C4 C6 178.775 C4 C3 C5 113.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.018 C1 C5 H12 110.018
C3 C5 H11 108.873 C3 C5 H12 108.873
C4 C3 H13 109.065 C4 C3 H14 109.065
C5 C1 H7 111.150 C5 C1 H9 111.259
C5 C1 H10 111.259 C5 C3 H13 109.394
C5 C3 H14 109.394 C6 C2 H8 110.921
C6 C2 H15 110.975 C6 C2 H16 110.975
H7 C1 H9 107.690 H7 C1 H10 107.690
H8 C2 H15 107.963 H8 C2 H16 107.963
H9 C1 H10 107.613 H11 C5 H12 106.451
H13 C3 H14 106.300 H15 C2 H16 107.909

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