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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/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0609 -0.2019 -0.4406   -3.0597 -0.1522 0.4678
C2 2.0315 -0.1918 0.4026   -2.0319 -0.2419 -0.3725
C3 0.7748 0.6133 0.2123   -0.7763 0.5822 -0.2829
C4 -0.4678 -0.2944 0.0977   0.4682 -0.3033 -0.0625
C5 -1.7674 0.5102 -0.0535   1.7666 0.5157 -0.0118
C6 -2.9967 -0.4048 -0.1542   2.9977 -0.3787 0.1958
H7 3.0606 0.4059 -1.3425   -3.0589 0.5596 1.2901
H8 3.9413 -0.8128 -0.2646   -3.9394 -0.7812 0.3683
H9 2.0592 -0.8139 1.2981   -2.0602 -0.9672 -1.1866
H10 0.6348 1.2909 1.0688   -0.6390 1.1520 -1.2150
H11 0.8610 1.2324 -0.6908   -0.8619 1.3052 0.5393
H12 -0.3435 -0.9613 -0.7663   0.3466 -0.8617 0.8756
H13 -0.5369 -0.9296 0.9930   0.5367 -1.0414 -0.8751
H14 -1.8759 1.1841 0.8081   1.8724 1.0812 -0.9484
H15 -1.6989 1.1400 -0.9515   1.6986 1.2488 0.8041
H16 -3.9185 0.1780 -0.2637   3.9187 0.2145 0.2325
H17 -2.9079 -1.0727 -1.0199   2.9116 -0.9378 1.1356
H18 -3.0873 -1.0249 0.7461   3.0878 -1.1024 -0.6237
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3307 2.5133 3.5707 4.8958 6.0677 1.0876 1.0859 2.0978 3.2237 2.6380 3.5032 3.9406 5.2775 4.9717 6.9920 6.0597 6.3155
C2 1.3307 1.5045 2.5199 3.8900 5.0634 2.1122 2.1162 1.0908 2.1431 2.1433 2.7566 2.7367 4.1624 4.1861 5.9986 5.2150 5.1975
C3 2.5133 1.5045 1.5431 2.5581 3.9237 2.7722 3.5054 2.2058 1.1010 1.0982 2.1651 2.1705 2.7762 2.7841 4.7375 4.2336 4.2291
C4 3.5707 2.5199 1.5431 1.5359 2.5438 3.8748 4.4542 2.8455 2.1614 2.1722 1.0985 1.0999 2.1618 2.1620 3.5016 2.7944 2.7957
C5 4.8958 3.8900 2.5581 1.5359 1.5358 4.9982 5.8638 4.2689 2.7640 2.7993 2.1682 2.1639 1.0992 1.0990 2.1868 2.1772 2.1767
C6 6.0677 5.0634 3.9237 2.5438 1.5358 6.2257 6.9508 5.2763 4.1903 4.2249 2.7792 2.7644 2.1695 2.1694 1.0961 1.0969 1.0970
H7 1.0876 2.1122 2.7722 3.8748 4.9982 6.2257 1.8500 3.0762 3.5330 2.4384 3.7134 4.4922 5.4406 4.8317 7.0657 6.1573 6.6488
H8 1.0859 2.1162 3.5054 4.4542 5.8638 6.9508 1.8500 2.4462 4.1396 3.7219 4.3166 4.6529 6.2433 6.0081 7.9220 6.8956 7.1041
H9 2.0978 1.0908 2.2058 2.8455 4.2689 5.2763 3.0762 2.4462 2.5518 3.0949 3.1712 2.6166 4.4405 4.7961 6.2575 5.4875 5.1804
H10 3.2237 2.1431 1.1010 2.1614 2.7640 4.1903 3.5330 4.1396 2.5518 1.7750 3.0655 2.5118 2.5265 3.0904 4.8731 4.7434 4.3956
H11 2.6380 2.1433 1.0982 2.1722 2.7993 4.2249 2.4384 3.7219 3.0949 1.7750 2.5038 3.0763 3.1209 2.5749 4.9131 4.4301 4.7696
H12 3.5032 2.7566 2.1651 1.0985 2.1682 2.7792 3.7134 4.3166 3.1712 3.0655 2.5038 1.7701 3.0708 2.5075 3.7857 2.5793 3.1337
H13 3.9406 2.7367 2.1705 1.0999 2.1639 2.7644 4.4922 4.6529 2.6166 2.5118 3.0763 1.7701 2.5090 3.0684 3.7738 3.1135 2.5641
H14 5.2775 4.1624 2.7762 2.1618 1.0992 2.1695 5.4406 6.2433 4.4405 2.5265 3.1209 3.0708 2.5090 1.7691 2.5166 3.0821 2.5201
H15 4.9717 4.1861 2.7841 2.1620 1.0990 2.1694 4.8317 6.0081 4.7961 3.0904 2.5749 2.5075 3.0684 1.7691 2.5150 2.5224 3.0817
H16 6.9920 5.9986 4.7375 3.5016 2.1868 1.0961 7.0657 7.9220 6.2575 4.8731 4.9131 3.7857 3.7738 2.5166 2.5150 1.7769 1.7770
H17 6.0597 5.2150 4.2336 2.7944 2.1772 1.0969 6.1573 6.8956 5.4875 4.7434 4.4301 2.5793 3.1135 3.0821 2.5224 1.7769 1.7758
H18 6.3155 5.1975 4.2291 2.7957 2.1767 1.0970 6.6488 7.1041 5.1804 4.3956 4.7696 3.1337 2.5641 2.5201 3.0817 1.7770 1.7758
Maximum atom distance is 7.9220Å 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 124.757 C2 C3 C4 111.545
C3 C4 C5 112.367 C4 C5 C6 111.815
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.746 C2 C1 H7 121.398
C2 C1 H8 121.925 C2 C3 H10 109.701
C2 C3 H11 109.882 C3 C2 H9 115.488
C3 C4 H12 108.930 C3 C4 H13 109.261
C4 C3 H10 108.500 C4 C3 H11 109.494
C4 C5 H14 109.118 C4 C5 H15 109.146
C5 C4 H12 109.656 C5 C4 H13 109.240
C5 C6 H16 111.280 C5 C6 H17 110.468
C5 C6 H18 110.431 C6 C5 H14 109.732
C6 C5 H15 109.738 H7 C1 H8 116.678
H10 C3 H11 107.627 H12 C4 H13 107.254
H14 C5 H15 107.176 H16 C6 H17 108.241
H16 C6 H18 108.242 H17 C6 H18 108.075

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