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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

B2PLYP=FULL/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0768 -0.1751 -0.4428   -3.0756 -0.1299 0.4662
C2 2.0362 -0.2064 0.3917   -2.0368 -0.2497 -0.3624
C3 0.7734 0.5879 0.2261   -0.7747 0.5592 -0.2863
C4 -0.4724 -0.2986 0.0910   0.4726 -0.3062 -0.0594
C5 -1.7695 0.5010 -0.0351   1.7689 0.5039 -0.0232
C6 -3.0066 -0.3855 -0.1669   3.0074 -0.3619 0.2004
H7 3.0781 0.4603 -1.3214   -3.0758 0.5965 1.2713
H8 3.9599 -0.7786 -0.2756   -3.9582 -0.7490 0.3671
H9 2.0768 -0.8603 1.2604   -2.0784 -0.9934 -1.1555
H10 0.6411 1.2475 1.0926   -0.6453 1.1218 -1.2191
H11 0.8606 1.2367 -0.6510   -0.8609 1.2986 0.5160
H12 -0.3549 -0.9486 -0.7824   0.3579 -0.8584 0.8792
H13 -0.5397 -0.9631 0.9601   0.5389 -1.0603 -0.8521
H14 -1.8767 1.1527 0.8386   1.8732 1.0578 -0.9622
H15 -1.7001 1.1645 -0.9036   1.7005 1.2570 0.7689
H16 -3.9167 0.2101 -0.2570   3.9170 0.2410 0.2237
H17 -2.9382 -1.0256 -1.0495   2.9419 -0.9032 1.1470
H18 -3.1180 -1.0351 0.7044   3.1179 -1.1014 -0.5960
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3342 2.5170 3.5913 4.9102 6.0933 1.0843 1.0826 2.0905 3.2115 2.6359 3.5341 3.9583 5.2860 4.9825 7.0066 6.1050 6.3586
C2 1.3342 1.5009 2.5282 3.8943 5.0767 2.1130 2.1150 1.0881 2.1333 2.1334 2.7652 2.7442 4.1662 4.1853 6.0026 5.2433 5.2298
C3 2.5170 1.5009 1.5350 2.5577 3.9230 2.7790 3.5032 2.2058 1.0970 1.0945 2.1566 2.1607 2.7780 2.7798 4.7301 4.2434 4.2434
C4 3.5913 2.5282 1.5350 1.5290 2.5487 3.8958 4.4732 2.8603 2.1526 2.1644 1.0950 1.0961 2.1534 2.1535 3.4990 2.8123 2.8139
C5 4.9102 3.8943 2.5577 1.5290 1.5276 5.0155 5.8754 4.2808 2.7641 2.7996 2.1589 2.1556 1.0952 1.0951 2.1782 2.1737 2.1737
C6 6.0933 5.0767 3.9230 2.5487 1.5276 6.2507 6.9783 5.3012 4.1903 4.2215 2.7798 2.7730 2.1573 2.1569 1.0915 1.0924 1.0924
H7 1.0843 2.1130 2.7790 3.8958 5.0155 6.2507 1.8456 3.0679 3.5194 2.4432 3.7498 4.5078 5.4493 4.8478 7.0798 6.2030 6.6882
H8 1.0826 2.1150 3.5032 4.4732 5.8754 6.9783 1.8456 2.4314 4.1220 3.7159 4.3477 4.6698 6.2479 6.0171 7.9384 6.9457 7.1500
H9 2.0905 1.0881 2.2058 2.8603 4.2808 5.3012 3.0679 2.4314 2.5557 3.0870 3.1771 2.6356 4.4564 4.8008 6.2746 5.5238 5.2274
H10 3.2115 2.1333 1.0970 2.1526 2.7641 4.1903 3.5194 4.1220 2.5557 1.7574 3.0545 2.5097 2.5324 3.0778 4.8654 4.7504 4.4150
H11 2.6359 2.1334 1.0945 2.1644 2.7996 4.2215 2.4432 3.7159 3.0870 1.7574 2.5040 3.0652 3.1175 2.5741 4.9023 4.4393 4.7778
H12 3.5341 2.7652 2.1566 1.0950 2.1589 2.7798 3.7498 4.3477 3.1771 3.0545 2.5040 1.7524 3.0592 2.5079 3.7822 2.5982 3.1390
H13 3.9583 2.7442 2.1607 1.0961 2.1556 2.7730 4.5078 4.6698 2.6356 2.5097 3.0652 1.7524 2.5058 3.0573 3.7766 3.1297 2.5921
H14 5.2860 4.1662 2.7780 2.1534 1.0952 2.1573 5.4493 6.2479 4.4564 2.5324 3.1175 3.0592 2.5058 1.7511 2.5001 3.0719 2.5190
H15 4.9825 4.1853 2.7798 2.1535 1.0951 2.1569 4.8478 6.0171 4.8008 3.0778 2.5741 2.5079 3.0573 1.7511 2.4985 2.5201 3.0716
H16 7.0066 6.0026 4.7301 3.4990 2.1782 1.0915 7.0798 7.9384 6.2746 4.8654 4.9023 3.7822 3.7766 2.5001 2.4985 1.7642 1.7642
H17 6.1050 5.2433 4.2434 2.8123 2.1737 1.0924 6.2030 6.9457 5.5238 4.7504 4.4393 2.5982 3.1297 3.0719 2.5201 1.7642 1.7631
H18 6.3586 5.2298 4.2434 2.8139 2.1737 1.0924 6.6882 7.1500 5.2274 4.4150 4.7778 3.1390 2.5921 2.5190 3.0716 1.7642 1.7631
Maximum atom distance is 7.9384Å 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 125.085 C2 C3 C4 112.764
C3 C4 C5 113.187 C4 C5 C6 112.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.968 C2 C1 H7 121.430
C2 C1 H8 121.770 C2 C3 H10 109.420
C2 C3 H11 109.575 C3 C2 H9 115.942
C3 C4 H12 109.018 C3 C4 H13 109.276
C4 C3 H10 108.598 C4 C3 H11 109.662
C4 C5 H14 109.172 C4 C5 H15 109.183
C5 C4 H12 109.612 C5 C4 H13 109.296
C5 C6 H16 111.452 C5 C6 H17 111.039
C5 C6 H18 111.035 C6 C5 H14 109.563
C6 C5 H15 109.545 H7 C1 H8 116.800
H10 C3 H11 106.630 H12 C4 H13 106.214
H14 C5 H15 106.159 H16 C6 H17 107.773
H16 C6 H18 107.769 H17 C6 H18 107.601

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