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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2596 -2.8250 0.0000   -1.9084 2.4342 0.0000
C2 -1.7788 2.8441 0.0000   1.6827 -2.9020 0.0000
C3 0.9435 -0.2867 0.0000   0.1876 0.9681 0.0000
C4 0.0000 0.8344 0.0000   0.7376 -0.3901 0.0000
C5 0.2503 -1.6700 0.0000   -1.3593 1.0019 0.0000
C6 -0.8144 1.7435 0.0000   1.1605 -1.5350 0.0000
H7 0.7496 -3.7981 0.0000   -3.0071 2.4382 0.0000
H8 -2.8123 2.4672 0.0000   0.8663 -3.6395 0.0000
H9 1.9082 -2.7862 0.8880   -1.5710 2.9893 0.8880
H10 1.9082 -2.7862 -0.8880   -1.5710 2.9893 -0.8880
H11 -0.4045 -1.7369 -0.8816   -1.7245 0.4544 -0.8816
H12 -0.4045 -1.7369 0.8816   -1.7245 0.4544 0.8816
H13 1.6036 -0.2139 -0.8808   0.5606 1.5176 -0.8808
H14 1.6036 -0.2139 0.8808   0.5606 1.5176 0.8808
H15 -1.6566 3.4816 0.8882   2.3033 -3.0920 0.8882
H16 -1.6566 3.4816 -0.8882   2.3033 -3.0920 -0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 6.4320 2.5579 3.8701 1.5339 5.0172 1.0987 6.6775 1.1003 1.1003 2.1750 2.1750 2.7771 2.7771 7.0047 7.0047
C2 6.4320 4.1488 2.6838 4.9491 1.4633 7.1072 1.1002 6.7884 6.7884 4.8633 4.8633 4.6441 4.6441 1.1001 1.1001
C3 2.5579 4.1488 1.4653 1.5472 2.6855 3.5167 4.6573 2.8225 2.8225 2.1673 2.1673 1.1032 1.1032 4.6636 4.6636
C4 3.8701 2.6838 1.4653 2.5168 1.2205 4.6928 3.2520 4.1879 4.1879 2.7481 2.7481 2.1086 2.1086 3.2467 3.2467
C5 1.5339 4.9491 1.5472 2.5168 3.5756 2.1860 5.1474 2.1871 2.1871 1.1002 1.1002 2.1743 2.1743 5.5645 5.5645
C6 5.0172 1.4633 2.6855 1.2205 3.5756 5.7581 2.1250 5.3590 5.3590 3.6136 3.6136 3.2332 3.2332 2.1258 2.1258
H7 1.0987 7.1072 3.5167 4.6928 2.1860 5.7581 7.2071 1.7762 1.7762 2.5215 2.5215 3.7884 3.7884 7.7183 7.7183
H8 6.6775 1.1002 4.6573 3.2520 5.1474 2.1250 7.2071 7.1183 7.1183 4.9244 4.9244 5.2407 5.2407 1.7759 1.7759
H9 1.1003 6.7884 2.8225 4.1879 2.1871 5.3590 1.7762 7.1183 1.7761 3.0954 2.5396 3.1367 2.5904 7.2106 7.4261
H10 1.1003 6.7884 2.8225 4.1879 2.1871 5.3590 1.7762 7.1183 1.7761 2.5396 3.0954 2.5904 3.1367 7.4261 7.2106
H11 2.1750 4.8633 2.1673 2.7481 1.1002 3.6136 2.5215 4.9244 3.0954 2.5396 1.7632 2.5204 3.0755 5.6509 5.3665
H12 2.1750 4.8633 2.1673 2.7481 1.1002 3.6136 2.5215 4.9244 2.5396 3.0954 1.7632 3.0755 2.5204 5.3665 5.6509
H13 2.7771 4.6441 1.1032 2.1086 2.1743 3.2332 3.7884 5.2407 3.1367 2.5904 2.5204 3.0755 1.7616 5.2359 4.9280
H14 2.7771 4.6441 1.1032 2.1086 2.1743 3.2332 3.7884 5.2407 2.5904 3.1367 3.0755 2.5204 1.7616 4.9280 5.2359
H15 7.0047 1.1001 4.6636 3.2467 5.5645 2.1258 7.7183 1.7759 7.2106 7.4261 5.6509 5.3665 5.2359 4.9280 1.7765
H16 7.0047 1.1001 4.6636 3.2467 5.5645 2.1258 7.7183 1.7759 7.4261 7.2106 5.3665 5.6509 4.9280 5.2359 1.7765
Maximum atom distance is 7.7183Å 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 112.417 C2 C6 C4 179.899
C3 C4 C6 177.647 C4 C3 C5 113.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 110.283 C1 C5 H12 110.283
C3 C5 H11 108.756 C3 C5 H12 108.756
C4 C3 H13 109.364 C4 C3 H14 109.364
C5 C1 H7 111.329 C5 C1 H9 111.304
C5 C1 H10 111.304 C5 C3 H13 109.243
C5 C3 H14 109.243 C6 C2 H8 111.197
C6 C2 H15 111.362 C6 C2 H16 111.362
H7 C1 H9 107.690 H7 C1 H10 107.690
H8 C2 H15 107.665 H8 C2 H16 107.665
H9 C1 H10 107.327 H11 C5 H12 106.131
H13 C3 H14 105.954 H15 C2 H16 107.395

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