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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

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.1245 -0.1757 -0.4395   -3.1233 -0.1290 0.4632
C2 2.0560 -0.2082 0.4048   -2.0564 -0.2566 -0.3740
C3 0.7800 0.5940 0.2124   -0.7815 0.5644 -0.2777
C4 -0.4799 -0.3057 0.0737   0.4803 -0.3113 -0.0391
C5 -1.7926 0.5105 -0.0205   1.7917 0.5124 -0.0420
C6 -3.0434 -0.3902 -0.1668   3.0444 -0.3636 0.2043
H7 3.1307 0.4594 -1.3332   -3.1290 0.6046 1.2780
H8 4.0190 -0.7826 -0.2535   -4.0171 -0.7548 0.3501
H9 2.0951 -0.8640 1.2855   -2.0960 -1.0094 -1.1734
H10 0.6349 1.2601 1.0868   -0.6392 1.1258 -1.2231
H11 0.8798 1.2449 -0.6739   -0.8808 1.3127 0.5281
H12 -0.3724 -0.9426 -0.8246   0.3757 -0.8410 0.9267
H13 -0.5349 -0.9939 0.9391   0.5350 -1.0944 -0.8198
H14 -1.8953 1.1418 0.8826   1.8915 1.0358 -1.0119
H15 -1.7325 1.2036 -0.8807   1.7319 1.2996 0.7329
H16 -3.9680 0.2101 -0.2332   3.9680 0.2419 0.1993
H17 -2.9793 -1.0136 -1.0773   2.9832 -0.8783 1.1805
H18 -3.1445 -1.0715 0.6976   3.1451 -1.1396 -0.5763
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3622 2.5523 3.6430 4.9823 6.1776 1.0964 1.0969 2.1234 3.2541 2.6668 3.6006 3.9952 5.3555 5.0683 7.1059 6.1940 6.4339
C2 1.3622 1.5195 2.5593 3.9381 5.1346 2.1498 2.1487 1.0987 2.1542 2.1584 2.8192 2.7597 4.2028 4.2425 6.0721 5.3104 5.2798
C3 2.5523 1.5195 1.5544 2.5844 3.9662 2.8166 3.5502 2.2376 1.1087 1.1041 2.1828 2.1860 2.8118 2.8070 4.7843 4.2872 4.2908
C4 3.6430 2.5593 1.5544 1.5486 2.5762 3.9498 4.5360 2.9002 2.1727 2.1936 1.1064 1.1071 2.1801 2.1813 3.5394 2.8413 2.8418
C5 4.9823 3.9381 2.5844 1.5486 1.5484 5.0955 5.9583 4.3254 2.7714 2.8474 2.1852 2.1831 1.1067 1.1063 2.2064 2.2018 2.2014
C6 6.1776 5.1346 3.9662 2.5762 1.5484 6.3405 7.0739 5.3608 4.2220 4.2804 2.8057 2.8072 2.1833 2.1837 1.1044 1.1053 1.1053
H7 1.0964 2.1498 2.8166 3.9498 5.0955 6.3405 1.8702 3.1115 3.5674 2.4735 3.8074 4.5511 5.5350 4.9406 7.1877 6.2903 6.7710
H8 1.0969 2.1487 3.5502 4.5360 5.9583 7.0739 1.8702 2.4651 4.1739 3.7606 4.4313 4.7123 6.3224 6.1171 8.0485 7.0505 7.2321
H9 2.1234 1.0987 2.2376 2.9002 4.3254 5.3608 3.1115 2.4651 2.5852 3.1247 3.2477 2.6560 4.4843 4.8599 6.3421 5.5996 5.2766
H10 3.2541 2.1542 1.1087 2.1727 2.7714 4.2220 3.5674 4.1739 2.5852 1.7777 3.0854 2.5437 2.5411 3.0788 4.9022 4.7870 4.4577
H11 2.6668 2.1584 1.1041 2.1936 2.8474 4.2804 2.4735 3.7606 3.1247 1.7777 2.5250 3.1009 3.1834 2.6208 4.9765 4.4896 4.8416
H12 3.6006 2.8192 2.1828 1.1064 2.1852 2.8057 3.8074 4.4313 3.2477 3.0854 2.5250 1.7719 3.0949 2.5416 3.8219 2.6201 3.1651
H13 3.9952 2.7597 2.1860 1.1071 2.1831 2.8072 4.5511 4.7123 2.6560 2.5437 3.1009 1.7719 2.5328 3.0944 3.8223 3.1688 2.6218
H14 5.3555 4.2028 2.8118 2.1801 1.1067 2.1833 5.5350 6.3224 4.4843 2.5411 3.1834 3.0949 2.5328 1.7719 2.5317 3.1084 2.5483
H15 5.0683 4.2425 2.8070 2.1813 1.1063 2.1837 4.9406 6.1171 4.8599 3.0788 2.6208 2.5416 3.0944 1.7719 2.5305 2.5513 3.1082
H16 7.1059 6.0721 4.7843 3.5394 2.2064 1.1044 7.1877 8.0485 6.3421 4.9022 4.9765 3.8219 3.8223 2.5317 2.5305 1.7853 1.7853
H17 6.1940 5.3104 4.2872 2.8413 2.2018 1.1053 6.2903 7.0505 5.5996 4.7870 4.4896 2.6201 3.1688 3.1084 2.5513 1.7853 1.7835
H18 6.4339 5.2798 4.2908 2.8418 2.2014 1.1053 6.7710 7.2321 5.2766 4.4577 4.8416 3.1651 2.6218 2.5483 3.1082 1.7853 1.7835
Maximum atom distance is 8.0485Å 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 124.584 C2 C3 C4 112.729
C3 C4 C5 112.794 C4 C5 C6 112.577
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.890 C2 C1 H7 121.567
C2 C1 H8 121.425 C2 C3 H10 109.099
C2 C3 H11 109.691 C3 C2 H9 116.520
C3 C4 H12 109.081 C3 C4 H13 109.292
C4 C3 H10 108.181 C4 C3 H11 110.049
C4 C5 H14 109.247 C4 C5 H15 109.362
C5 C4 H12 109.655 C5 C4 H13 109.458
C5 C6 H16 111.453 C5 C6 H17 111.044
C5 C6 H18 111.011 C6 C5 H14 109.509
C6 C5 H15 109.564 H7 C1 H8 117.008
H10 C3 H11 106.906 H12 C4 H13 106.354
H14 C5 H15 106.390 H16 C6 H17 107.795
H16 C6 H18 107.793 H17 C6 H18 107.573

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