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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0902 -0.1625 -0.4345   -3.0890 -0.1112 0.4580
C2 2.0410 -0.2166 0.3803   -2.0413 -0.2660 -0.3457
C3 0.7768 0.5798 0.2303   -0.7783 0.5449 -0.3000
C4 -0.4746 -0.3030 0.0783   0.4751 -0.3097 -0.0404
C5 -1.7743 0.5020 -0.0237   1.7734 0.5038 -0.0435
C6 -3.0180 -0.3789 -0.1694   3.0190 -0.3498 0.2095
H7 3.1079 0.4983 -1.2971   -3.1063 0.6530 1.2304
H8 3.9739 -0.7708 -0.2728   -3.9719 -0.7365 0.3762
H9 2.0685 -0.8960 1.2329   -2.0691 -1.0476 -1.1057
H10 0.6438 1.2217 1.1140   -0.6481 1.0704 -1.2578
H11 0.8635 1.2520 -0.6322   -0.8646 1.3204 0.4711
H12 -0.3612 -0.9358 -0.8116   0.3644 -0.8253 0.9224
H13 -0.5386 -0.9908 0.9329   0.5387 -1.0997 -0.8016
H14 -1.8765 1.1372 0.8663   1.8728 1.0218 -1.0067
H15 -1.7087 1.1882 -0.8785   1.7081 1.2922 0.7180
H16 -3.9290 0.2235 -0.2423   3.9290 0.2585 0.2040
H17 -2.9586 -1.0024 -1.0685   2.9624 -0.8549 1.1802
H18 -3.1307 -1.0500 0.6894   3.1313 -1.1237 -0.5580
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3295 2.5189 3.6042 4.9268 6.1178 1.0867 1.0849 2.0885 3.2091 2.6454 3.5570 3.9653 5.2961 5.0050 7.0324 6.1396 6.3836
C2 1.3295 1.5017 2.5352 3.9033 5.0914 2.1125 2.1141 1.0905 2.1352 2.1375 2.7764 2.7494 4.1732 4.1974 6.0185 5.2642 5.2475
C3 2.5189 1.5017 1.5390 2.5649 3.9344 2.7881 3.5069 2.2026 1.1002 1.0970 2.1628 2.1658 2.7848 2.7887 4.7428 4.2595 4.2586
C4 3.6042 2.5352 1.5390 1.5322 2.5566 3.9202 4.4868 2.8552 2.1560 2.1711 1.0978 1.0988 2.1588 2.1592 3.5089 2.8238 2.8260
C5 4.9268 3.9033 2.5649 1.5322 1.5311 5.0455 5.8926 4.2779 2.7676 2.8090 2.1644 2.1611 1.0982 1.0981 2.1836 2.1811 2.1811
C6 6.1178 5.0914 3.9344 2.5566 1.5311 6.2903 7.0036 5.3015 4.1974 4.2356 2.7895 2.7815 2.1621 2.1618 1.0946 1.0957 1.0957
H7 1.0867 2.1125 2.7881 3.9202 5.0455 6.2903 1.8465 3.0700 3.5225 2.4592 3.7850 4.5262 5.4710 4.8837 7.1207 6.2535 6.7278
H8 1.0849 2.1141 3.5069 4.4868 5.8926 7.0036 1.8465 2.4317 4.1209 3.7277 4.3715 4.6760 6.2582 6.0412 7.9652 6.9818 7.1749
H9 2.0885 1.0905 2.2026 2.8552 4.2779 5.3015 3.0700 2.4317 2.5550 3.0895 3.1757 2.6260 4.4532 4.8030 6.2768 5.5298 5.2298
H10 3.2091 2.1352 1.1002 2.1560 2.7676 4.1974 3.5225 4.1209 2.5550 1.7602 3.0614 2.5151 2.5339 3.0831 4.8730 4.7630 4.4258
H11 2.6454 2.1375 1.0970 2.1711 2.8090 4.2356 2.4592 3.7277 3.0895 1.7602 2.5137 3.0734 3.1251 2.5847 4.9170 4.4588 4.7958
H12 3.5570 2.7764 2.1628 1.0978 2.1644 2.7895 3.7850 4.3715 3.1757 3.0614 2.5137 1.7544 3.0674 2.5162 3.7943 2.6109 3.1522
H13 3.9653 2.7494 2.1658 1.0988 2.1611 2.7815 4.5262 4.6760 2.6260 2.5151 3.0734 1.7544 2.5145 3.0656 3.7882 3.1403 2.6042
H14 5.2961 4.1732 2.7848 2.1588 1.0982 2.1621 5.4710 6.2582 4.4532 2.5339 3.1251 3.0674 2.5145 1.7536 2.5053 3.0809 2.5275
H15 5.0050 4.1974 2.7887 2.1592 1.0981 2.1618 4.8837 6.0412 4.8030 3.0831 2.5847 2.5162 3.0656 1.7536 2.5030 2.5292 3.0806
H16 7.0324 6.0185 4.7428 3.5089 2.1836 1.0946 7.1207 7.9652 6.2768 4.8730 4.9170 3.7943 3.7882 2.5053 2.5030 1.7683 1.7684
H17 6.1396 5.2642 4.2595 2.8238 2.1811 1.0957 6.2535 6.9818 5.5298 4.7630 4.4588 2.6109 3.1403 3.0809 2.5292 1.7683 1.7669
H18 6.3836 5.2475 4.2586 2.8260 2.1811 1.0957 6.7278 7.1749 5.2298 4.4258 4.7958 3.1522 2.6042 2.5275 3.0806 1.7684 1.7669
Maximum atom distance is 7.9652Å 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 125.464 C2 C3 C4 112.964
C3 C4 C5 113.183 C4 C5 C6 113.097
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.915 C2 C1 H7 121.566
C2 C1 H8 121.796 C2 C3 H10 109.288
C2 C3 H11 109.642 C3 C2 H9 115.617
C3 C4 H12 109.045 C3 C4 H13 109.280
C4 C3 H10 108.464 C4 C3 H11 109.746
C4 C5 H14 109.217 C4 C5 H15 109.245
C5 C4 H12 109.662 C5 C4 H13 109.360
C5 C6 H16 111.385 C5 C6 H17 111.187
C5 C6 H18 111.192 C6 C5 H14 109.531
C6 C5 H15 109.494 H7 C1 H8 116.637
H10 C3 H11 106.524 H12 C4 H13 106.062
H14 C5 H15 106.010 H16 C6 H17 107.694
H16 C6 H18 107.694 H17 C6 H18 107.502

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