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Geometry for C6H12 (hex-1-ene) 1A' CS

1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 INChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0630 -0.1639 -0.4322   -3.0620 -0.1177 0.4541
C2 2.0322 -0.2134 0.3777   -2.0324 -0.2586 -0.3466
C3 0.7700 0.5796 0.2235   -0.7714 0.5487 -0.2874
C4 -0.4706 -0.3022 0.0813   0.4710 -0.3089 -0.0469
C5 -1.7619 0.4996 -0.0230   1.7610 0.5016 -0.0382
C6 -2.9971 -0.3788 -0.1671   2.9980 -0.3524 0.2039
H7 3.0715 0.4788 -1.2930   -3.0701 0.6200 1.2350
H8 3.9367 -0.7624 -0.2625   -3.9349 -0.7331 0.3562
H9 2.0756 -0.8757 1.2262   -2.0762 -1.0144 -1.1131
H10 0.6471 1.2184 1.0945   -0.6512 1.0831 -1.2265
H11 0.8543 1.2358 -0.6355   -0.8554 1.2995 0.4904
H12 -0.3604 -0.9313 -0.7967   0.3634 -0.8326 0.8981
H13 -0.5324 -0.9746 0.9329   0.5325 -1.0748 -0.8154
H14 -1.8668 1.1279 0.8567   1.8633 1.0244 -0.9847
H15 -1.6982 1.1736 -0.8722   1.6977 1.2689 0.7277
H16 -3.8969 0.2198 -0.2396   3.8969 0.2520 0.2051
H17 -2.9369 -0.9950 -1.0572   2.9405 -0.8620 1.1592
H18 -3.1078 -1.0407 0.6846   3.1085 -1.1079 -0.5660
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3119 2.4982 3.5734 4.8875 6.0697 1.0743 1.0725 2.0572 3.1746 2.6228 3.5273 3.9304 5.2567 4.9651 6.9732 6.0894 6.3321
C2 1.3119 1.4985 2.5218 3.8812 5.0613 2.0857 2.0829 1.0773 2.1171 2.1246 2.7602 2.7322 4.1509 4.1715 5.9768 5.2308 5.2152
C3 2.4982 1.4985 1.5287 2.5451 3.9066 2.7580 3.4735 2.1972 1.0871 1.0842 2.1450 2.1482 2.7666 2.7650 4.7036 4.2262 4.2279
C4 3.5734 2.5218 1.5287 1.5236 2.5398 3.8788 4.4446 2.8500 2.1420 2.1528 1.0857 1.0868 2.1438 2.1434 3.4807 2.8034 2.8044
C5 4.8875 3.8812 2.5451 1.5236 1.5225 4.9975 5.8416 4.2636 2.7511 2.7859 2.1471 2.1444 1.0861 1.0860 2.1641 2.1643 2.1645
C6 6.0697 5.0613 3.9066 2.5398 1.5225 6.2314 6.9450 5.2840 4.1741 4.2023 2.7665 2.7639 2.1438 2.1434 1.0832 1.0842 1.0843
H7 1.0743 2.0857 2.7580 3.8788 4.9975 6.2314 1.8306 3.0286 3.4821 2.4334 3.7433 4.4783 5.4249 4.8384 7.0523 6.1911 6.6636
H8 1.0725 2.0829 3.4735 4.4446 5.8416 6.9450 1.8306 2.3860 4.0726 3.6923 4.3335 4.6311 6.2053 5.9893 7.8950 6.9233 7.1134
H9 2.0572 1.0773 2.1972 2.8500 4.2636 5.2840 3.0286 2.3860 2.5383 3.0685 3.1669 2.6263 4.4377 4.7796 6.2466 5.5094 5.2143
H10 3.1746 2.1171 1.0871 2.1420 2.7511 4.1741 3.4821 4.0726 2.5383 1.7424 3.0353 2.4953 2.5267 3.0611 4.8399 4.7302 4.4013
H11 2.6228 2.1246 1.0842 2.1528 2.7859 4.2023 2.4334 3.6923 3.0685 1.7424 2.4895 3.0444 3.1052 2.5642 4.8747 4.4190 4.7564
H12 3.5273 2.7602 2.1450 1.0857 2.1471 2.7665 3.7433 4.3335 3.1669 3.0353 2.4895 1.7387 3.0402 2.4952 3.7606 2.5905 3.1232
H13 3.9304 2.7322 2.1482 1.0868 2.1444 2.7639 4.4783 4.6311 2.6263 2.4953 3.0444 1.7387 2.4913 3.0384 3.7578 3.1213 2.5882
H14 5.2567 4.1509 2.7666 2.1438 1.0861 2.1438 5.4249 6.2053 4.4377 2.5267 3.1052 3.0402 2.4913 1.7377 2.4795 3.0520 2.5045
H15 4.9651 4.1715 2.7650 2.1434 1.0860 2.1434 4.8384 5.9893 4.7796 3.0611 2.5642 2.4952 3.0384 1.7377 2.4787 2.5043 3.0518
H16 6.9732 5.9768 4.7036 3.4807 2.1641 1.0832 7.0523 7.8950 6.2466 4.8399 4.8747 3.7606 3.7578 2.4795 2.4787 1.7509 1.7509
H17 6.0894 5.2308 4.2262 2.8034 2.1643 1.0842 6.1911 6.9233 5.5094 4.7302 4.4190 2.5905 3.1213 3.0520 2.5043 1.7509 1.7507
H18 6.3321 5.2152 4.2279 2.8044 2.1645 1.0843 6.6636 7.1134 5.2143 4.4013 4.7564 3.1232 2.5882 2.5045 3.0518 1.7509 1.7507
Maximum atom distance is 7.8950Å between atoms H8 and H16.
picture of hex-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.338 C2 C3 C4 112.824
C3 C4 C5 112.993 C4 C5 C6 112.981
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.538 C2 C1 H7 121.559
C2 C1 H8 121.426 C2 C3 H10 108.889
C2 C3 H11 109.649 C3 C2 H9 116.123
C3 C4 H12 109.090 C3 C4 H13 109.279
C4 C3 H10 108.770 C4 C3 H11 109.788
C4 C5 H14 109.322 C4 C5 H15 109.297
C5 C4 H12 109.608 C5 C4 H13 109.331
C5 C6 H16 111.187 C5 C6 H17 111.139
C5 C6 H18 111.145 C6 C5 H14 109.393
C6 C5 H15 109.364 H7 C1 H8 117.014
H10 C3 H11 106.728 H12 C4 H13 106.321
H14 C5 H15 106.262 H16 C6 H17 107.771
H16 C6 H18 107.762 H17 C6 H18 107.670

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