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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

PBE1PBE/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0888 -0.1589 -0.4359   -3.0876 -0.1136 0.4581
C2 2.0355 -0.2192 0.3837   -2.0359 -0.2634 -0.3521
C3 0.7733 0.5782 0.2320   -0.7748 0.5477 -0.2932
C4 -0.4751 -0.3049 0.0760   0.4755 -0.3108 -0.0426
C5 -1.7716 0.5031 -0.0209   1.7708 0.5047 -0.0395
C6 -3.0116 -0.3781 -0.1718   3.0125 -0.3525 0.2059
H7 3.1032 0.5060 -1.2963   -3.1012 0.6432 1.2390
H8 3.9744 -0.7668 -0.2787   -3.9726 -0.7364 0.3717
H9 2.0619 -0.9019 1.2351   -2.0631 -1.0368 -1.1220
H10 0.6366 1.2210 1.1162   -0.6410 1.0880 -1.2439
H11 0.8597 1.2496 -0.6332   -0.8604 1.3112 0.4919
H12 -0.3624 -0.9311 -0.8203   0.3657 -0.8333 0.9182
H13 -0.5410 -0.9967 0.9293   0.5406 -1.0934 -0.8137
H14 -1.8724 1.1320 0.8757   1.8687 1.0299 -1.0008
H15 -1.7038 1.1937 -0.8738   1.7038 1.2860 0.7313
H16 -3.9249 0.2227 -0.2414   3.9251 0.2536 0.2060
H17 -2.9472 -0.9956 -1.0757   2.9511 -0.8654 1.1732
H18 -3.1199 -1.0542 0.6848   3.1202 -1.1197 -0.5702
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3361 2.5201 3.6035 4.9229 6.1101 1.0875 1.0856 2.0973 3.2135 2.6442 3.5574 3.9675 5.2916 4.9991 7.0269 6.1273 6.3723
C2 1.3361 1.5006 2.5308 3.8960 5.0800 2.1186 2.1209 1.0916 2.1372 2.1387 2.7760 2.7459 4.1641 4.1904 6.0094 5.2497 5.2312
C3 2.5201 1.5006 1.5372 2.5586 3.9247 2.7873 3.5095 2.2039 1.1017 1.0985 2.1622 2.1666 2.7787 2.7817 4.7354 4.2461 4.2459
C4 3.6035 2.5308 1.5372 1.5307 2.5496 3.9173 4.4875 2.8524 2.1555 2.1682 1.0992 1.1005 2.1579 2.1581 3.5043 2.8133 2.8155
C5 4.9229 3.8960 2.5586 1.5307 1.5286 5.0389 5.8903 4.2716 2.7582 2.8029 2.1638 2.1602 1.0998 1.0996 2.1827 2.1773 2.1774
C6 6.1101 5.0800 3.9247 2.5496 1.5286 6.2799 6.9976 5.2909 4.1863 4.2248 2.7829 2.7747 2.1622 2.1618 1.0955 1.0966 1.0966
H7 1.0875 2.1186 2.7873 3.9173 5.0389 6.2799 1.8479 3.0780 3.5235 2.4548 3.7819 4.5268 5.4650 4.8743 7.1125 6.2379 6.7146
H8 1.0856 2.1209 3.5095 4.4875 5.8903 6.9976 1.8479 2.4428 4.1277 3.7273 4.3736 4.6798 6.2549 6.0366 7.9612 6.9711 7.1652
H9 2.0973 1.0916 2.2039 2.8524 4.2716 5.2909 3.0780 2.4428 2.5597 3.0927 3.1784 2.6225 4.4435 4.7979 6.2679 5.5172 5.2132
H10 3.2135 2.1372 1.1017 2.1555 2.7582 4.1863 3.5235 4.1277 2.5597 1.7638 3.0626 2.5179 2.5221 3.0722 4.8628 4.7499 4.4129
H11 2.6442 2.1387 1.0985 2.1682 2.8029 4.2248 2.4548 3.7273 3.0927 1.7638 2.5068 3.0740 3.1233 2.5754 4.9093 4.4418 4.7835
H12 3.5574 2.7760 2.1622 1.0992 2.1638 2.7829 3.7819 4.3736 3.1784 3.0626 2.5068 1.7599 3.0681 2.5134 3.7892 2.5982 3.1439
H13 3.9675 2.7459 2.1666 1.1005 2.1602 2.7747 4.5268 4.6798 2.6225 2.5179 3.0740 1.7599 2.5114 3.0662 3.7827 3.1321 2.5912
H14 5.2916 4.1641 2.7787 2.1579 1.0998 2.1622 5.4650 6.2549 4.4435 2.5221 3.1233 3.0681 2.5114 1.7587 2.5075 3.0805 2.5243
H15 4.9991 4.1904 2.7817 2.1581 1.0996 2.1618 4.8743 6.0366 4.7979 3.0722 2.5754 2.5134 3.0662 1.7587 2.5052 2.5258 3.0802
H16 7.0269 6.0094 4.7354 3.5043 2.1827 1.0955 7.1125 7.9612 6.2679 4.8628 4.9093 3.7892 3.7827 2.5075 2.5052 1.7709 1.7710
H17 6.1273 5.2497 4.2461 2.8133 2.1773 1.0966 6.2379 6.9711 5.5172 4.7499 4.4418 2.5982 3.1321 3.0805 2.5258 1.7709 1.7699
H18 6.3723 5.2312 4.2459 2.8155 2.1774 1.0966 6.7146 7.1652 5.2132 4.4129 4.7835 3.1439 2.5912 2.5243 3.0802 1.7710 1.7699
Maximum atom distance is 7.9612Å 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 125.249 C2 C3 C4 112.836
C3 C4 C5 113.023 C4 C5 C6 112.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.182 C2 C1 H7 121.557
C2 C1 H8 121.942 C2 C3 H10 109.469
C2 C3 H11 109.772 C3 C2 H9 115.567
C3 C4 H12 109.071 C3 C4 H13 109.331
C4 C3 H10 108.411 C4 C3 H11 109.575
C4 C5 H14 109.144 C4 C5 H15 109.171
C5 C4 H12 109.635 C5 C4 H13 109.280
C5 C6 H16 111.497 C5 C6 H17 111.001
C5 C6 H18 111.002 C6 C5 H14 109.620
C6 C5 H15 109.601 H7 C1 H8 116.502
H10 C3 H11 106.575 H12 C4 H13 106.276
H14 C5 H15 106.189 H16 C6 H17 107.781
H16 C6 H18 107.781 H17 C6 H18 107.609

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