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Geometry for C6H10 (1-Hexyne) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3 INChIKey=CGHIBGNXEGJPQZ-UHFFFAOYSA-N

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2881 2.6036 0.0000   1.3222 2.5864 0.0000
H2 2.2794 3.0656 0.0000   1.1022 3.6577 0.0000
H3 0.7474 2.9508 0.8862   1.9234 2.3593 0.8862
H4 0.7474 2.9508 -0.8862   1.9234 2.3593 -0.8862
C5 1.3885 1.0713 0.0000   0.0322 1.7534 0.0000
H6 1.9459 0.7364 0.8833   -0.5690 2.0013 0.8833
H7 1.9459 0.7364 -0.8833   -0.5690 2.0013 -0.8833
C8 0.0000 0.4173 0.0000   0.3350 0.2488 0.0000
H9 -0.5612 0.7392 0.8837   0.9281 -0.0098 0.8837
H10 -0.5612 0.7392 -0.8837   0.9281 -0.0098 -0.8837
C11 0.0961 -1.1258 0.0000   -0.9611 -0.5941 0.0000
H12 0.6594 -1.4509 0.8840   -1.5580 -0.3356 0.8840
H13 0.6594 -1.4509 -0.8840   -1.5580 -0.3356 -0.8840
C14 -2.3162 -2.2603 0.0000   -0.4337 -3.2071 0.0000
H15 -3.2810 -2.7018 0.0000   -0.2129 -4.2449 0.0000
C16 -1.2201 -1.7585 0.0000   -0.6843 -2.0279 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 C11 H12 H13 C14 H15 C16
C1 1.0937 1.0947 1.0947 1.5356 2.1678 2.1678 2.5375 2.7707 2.7707 3.9153 4.1971 4.1971 6.0538 7.0017 5.0317
H2 1.0937 1.7736 1.7736 2.1843 2.5133 2.5133 3.4942 3.7765 3.7765 4.7260 4.8790 4.8790 7.0346 8.0113 5.9597
H3 1.0947 1.7736 1.7724 2.1746 2.5179 3.0775 2.7862 2.5697 3.1203 4.2224 4.4026 4.7452 6.1096 6.9975 5.1801
H4 1.0947 1.7736 1.7724 2.1746 3.0775 2.5179 2.7862 3.1203 2.5697 4.2224 4.7452 4.4026 6.1096 6.9975 5.1801
C5 1.5356 2.1843 2.1746 2.1746 1.0969 1.0969 1.5348 2.1662 2.1662 2.5490 2.7703 2.7703 4.9824 6.0033 3.8486
H6 2.1678 2.5133 2.5179 3.0775 1.0969 1.7667 2.1607 2.5071 3.0672 2.7695 2.5375 3.0924 5.2845 6.3184 4.1265
H7 2.1678 2.5133 3.0775 2.5179 1.0969 1.7667 2.1607 3.0672 2.5071 2.7695 3.0924 2.5375 5.2845 6.3184 4.1265
C8 2.5375 3.4942 2.7862 2.7862 1.5348 2.1607 2.1607 1.0952 1.0952 1.5461 2.1694 2.1694 3.5404 4.5270 2.4945
H9 2.7707 3.7765 2.5697 3.1203 2.1662 2.5071 3.0672 1.0952 1.7674 2.1660 2.5073 3.0678 3.5858 4.4743 2.7301
H10 2.7707 3.7765 3.1203 2.5697 2.1662 3.0672 2.5071 1.0952 1.7674 2.1660 3.0678 2.5073 3.5858 4.4743 2.7301
C11 3.9153 4.7260 4.2224 4.2224 2.5490 2.7695 2.7695 1.5461 2.1660 2.1660 1.0975 1.0975 2.6657 3.7267 1.4603
H12 4.1971 4.8790 4.4026 4.7452 2.7703 2.5375 3.0924 2.1694 2.5073 3.0678 1.0975 1.7681 3.2079 4.2277 2.0997
H13 4.1971 4.8790 4.7452 4.4026 2.7703 3.0924 2.5375 2.1694 3.0678 2.5073 1.0975 1.7681 3.2079 4.2277 2.0997
C14 6.0538 7.0346 6.1096 6.1096 4.9824 5.2845 5.2845 3.5404 3.5858 3.5858 2.6657 3.2079 3.2079 1.0611 1.2055
H15 7.0017 8.0113 6.9975 6.9975 6.0033 6.3184 6.3184 4.5270 4.4743 4.4743 3.7267 4.2277 4.2277 1.0611 2.2666
C16 5.0317 5.9597 5.1801 5.1801 3.8486 4.1265 4.1265 2.4945 2.7301 2.7301 1.4603 2.0997 2.0997 1.2055 2.2666
Maximum atom distance is 8.0113Å between atoms H2 and H15.
picture of 1-Hexyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C8 111.474 C5 C8 C11 111.658
C8 C11 C16 112.107 C11 C16 C14 178.931
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.747 C1 C5 H7 109.747
H2 C1 H3 108.281 H2 C1 H4 108.281
H2 C1 C5 111.243 H3 C1 H4 108.108
H3 C1 C5 110.415 H4 C1 C5 110.415
C5 C8 H9 109.772 C5 C8 H10 109.772
H6 C5 H7 107.282 H6 C5 C8 109.247
H7 C5 C8 109.247 C8 C11 H12 109.117
C8 C11 H13 109.117 H9 C8 H10 107.583
H9 C8 C11 108.980 H10 C8 C11 108.980
H12 C11 H13 107.315 H12 C11 C16 109.532
H13 C11 C16 109.532 H15 C14 C16 179.982

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