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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

CCSD=FULL/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0857 -0.1836 -0.4506   -3.0845 -0.1317 0.4763
C2 2.0429 -0.2013 0.4006   -2.0434 -0.2514 -0.3687
C3 0.7723 0.5960 0.2240   -0.7737 0.5632 -0.2932
C4 -0.4743 -0.2962 0.0999   0.4746 -0.3054 -0.0641
C5 -1.7754 0.5033 -0.0401   1.7746 0.5070 -0.0253
C6 -3.0125 -0.3928 -0.1683   3.0135 -0.3651 0.2084
H7 3.0771 0.4444 -1.3502   -3.0752 0.6012 1.2926
H8 3.9795 -0.7920 -0.2747   -3.9776 -0.7583 0.3777
H9 2.0912 -0.8470 1.2902   -2.0923 -1.0007 -1.1729
H10 0.6410 1.2729 1.0917   -0.6452 1.1296 -1.2371
H11 0.8612 1.2396 -0.6714   -0.8620 1.3109 0.5173
H12 -0.3542 -0.9661 -0.7739   0.3573 -0.8641 0.8850
H13 -0.5432 -0.9547 0.9888   0.5429 -1.0673 -0.8664
H14 -1.8886 1.1707 0.8364   1.8850 1.0628 -0.9768
H15 -1.7023 1.1646 -0.9254   1.7022 1.2711 0.7730
H16 -3.9356 0.2042 -0.2683   3.9358 0.2409 0.2330
H17 -2.9351 -1.0480 -1.0548   2.9389 -0.9076 1.1683
H18 -3.1236 -1.0420 0.7191   3.1239 -1.1174 -0.5937
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3462 2.5328 3.6041 4.9266 6.1084 1.0971 1.0954 2.1118 3.2368 2.6500 3.5426 3.9795 5.3136 4.9968 7.0344 6.1125 6.3766
C2 1.3462 1.5104 2.5369 3.9077 5.0909 2.1335 2.1343 1.1003 2.1485 2.1498 2.7768 2.7572 4.1867 4.2013 6.0295 5.2551 5.2442
C3 2.5328 1.5104 1.5379 2.5630 3.9314 2.7952 3.5301 2.2268 1.1083 1.1063 2.1690 2.1726 2.7902 2.7871 4.7497 4.2524 4.2551
C4 3.6041 2.5369 1.5379 1.5335 2.5542 3.9068 4.4969 2.8813 2.1655 2.1765 1.1076 1.1085 2.1666 2.1664 3.5166 2.8203 2.8211
C5 4.9266 3.9077 2.5630 1.5335 1.5329 5.0266 5.9035 4.3062 2.7770 2.8094 2.1720 2.1686 1.1075 1.1074 2.1927 2.1866 2.1868
C6 6.1084 5.0909 3.9314 2.5542 1.5329 6.2595 7.0042 5.3274 4.2083 4.2336 2.7861 2.7843 2.1719 2.1715 1.1039 1.1051 1.1051
H7 1.0971 2.1335 2.7952 3.9068 5.0266 6.2595 1.8707 3.1002 3.5473 2.4501 3.7543 4.5316 5.4742 4.8520 7.0997 6.2017 6.7038
H8 1.0954 2.1343 3.5301 4.4969 5.9035 7.0042 1.8707 2.4531 4.1565 3.7428 4.3658 4.6987 6.2865 6.0444 7.9775 6.9632 7.1767
H9 2.1118 1.1003 2.2268 2.8813 4.3062 5.3274 3.1002 2.4531 2.5761 3.1168 3.2022 2.6538 4.4850 4.8317 6.3131 5.5500 5.2496
H10 3.2368 2.1485 1.1083 2.1655 2.7770 4.2083 3.5473 4.1565 2.5761 1.7771 3.0795 2.5249 2.5444 3.0937 4.8925 4.7731 4.4350
H11 2.6500 2.1498 1.1063 2.1765 2.8094 4.2336 2.4501 3.7428 3.1168 1.7771 2.5205 3.0894 3.1368 2.5772 4.9238 4.4488 4.7978
H12 3.5426 2.7768 2.1690 1.1076 2.1720 2.7861 3.7543 4.3658 3.2022 3.0795 2.5205 1.7729 3.0843 2.5259 3.8015 2.5975 3.1472
H13 3.9795 2.7572 2.1726 1.1085 2.1686 2.7843 4.5316 4.6987 2.6538 2.5249 3.0894 1.7729 2.5200 3.0821 3.7989 3.1474 2.5959
H14 5.3136 4.1867 2.7902 2.1666 1.1075 2.1719 5.4742 6.2865 4.4850 2.5444 3.1368 3.0843 2.5200 1.7716 2.5189 3.0975 2.5367
H15 4.9968 4.2013 2.7871 2.1664 1.1074 2.1715 4.8520 6.0444 4.8317 3.0937 2.5772 2.5259 3.0821 1.7716 2.5183 2.5362 3.0974
H16 7.0344 6.0295 4.7497 3.5166 2.1927 1.1039 7.0997 7.9775 6.3131 4.8925 4.9238 3.8015 3.7989 2.5189 2.5183 1.7854 1.7853
H17 6.1125 5.2551 4.2524 2.8203 2.1866 1.1051 6.2017 6.9632 5.5500 4.7731 4.4488 2.5975 3.1474 3.0975 2.5362 1.7854 1.7840
H18 6.3766 5.2442 4.2551 2.8211 2.1868 1.1051 6.7038 7.1767 5.2496 4.4350 4.7978 3.1472 2.5959 2.5367 3.0974 1.7853 1.7840
Maximum atom distance is 7.9775Å 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 124.805 C2 C3 C4 112.649
C3 C4 C5 113.119 C4 C5 C6 112.806
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.009 C2 C1 H7 121.322
C2 C1 H8 121.545 C2 C3 H10 109.300
C2 C3 H11 109.516 C3 C2 H9 116.180
C3 C4 H12 109.065 C3 C4 H13 109.291
C4 C3 H10 108.750 C4 C3 H11 109.716
C4 C5 H14 109.185 C4 C5 H15 109.167
C5 C4 H12 109.592 C5 C4 H13 109.279
C5 C6 H16 111.486 C5 C6 H17 110.925
C5 C6 H18 110.938 C6 C5 H14 109.632
C6 C5 H15 109.603 H7 C1 H8 117.132
H10 C3 H11 106.731 H12 C4 H13 106.265
H14 C5 H15 106.235 H16 C6 H17 107.851
H16 C6 H18 107.841 H17 C6 H18 107.637

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