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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

mPW1PW91/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0767 -0.1610 -0.4343   -3.0772 -0.2163 -0.4061
C2 2.0301 -0.2165 0.3799   -2.0290 -0.1731 0.4069
C3 0.7714 0.5779 0.2303   -0.7721 0.5999 0.1616
C4 -0.4727 -0.3018 0.0784   0.4734 -0.2896 0.1128
C5 -1.7658 0.5003 -0.0225   1.7649 0.4969 -0.0852
C6 -3.0025 -0.3777 -0.1705   3.0029 -0.3905 -0.1303
H7 3.0918 0.5013 -1.2946   -3.0950 0.3392 -1.3389
H8 3.9591 -0.7697 -0.2732   -3.9582 -0.8029 -0.1722
H9 2.0591 -0.8973 1.2300   -2.0553 -0.7483 1.3318
H10 0.6394 1.2182 1.1133   -0.6396 1.3407 0.9621
H11 0.8591 1.2493 -0.6310   -0.8624 1.1642 -0.7730
H12 -0.3591 -0.9328 -0.8109   0.3593 -1.0219 -0.6952
H13 -0.5369 -0.9894 0.9313   0.5403 -0.8711 1.0410
H14 -1.8683 1.1326 0.8677   1.8678 1.2305 0.7235
H15 -1.6992 1.1873 -0.8746   1.6955 1.0778 -1.0126
H16 -3.9135 0.2221 -0.2421   3.9126 0.1980 -0.2744
H17 -2.9411 -0.9977 -1.0699   2.9410 -1.1129 -0.9497
H18 -3.1136 -1.0503 0.6853   3.1167 -0.9567 0.7990
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3272 2.5104 3.5890 4.9048 6.0888 1.0858 1.0840 2.0851 3.1996 2.6355 3.5415 3.9509 5.2747 4.9821 7.0033 6.1088 6.3534
C2 1.3272 1.4959 2.5223 3.8839 5.0652 2.1087 2.1104 1.0895 2.1285 2.1312 2.7639 2.7370 4.1540 4.1776 5.9921 5.2369 5.2198
C3 2.5104 1.4959 1.5313 2.5510 3.9136 2.7777 3.4973 2.1986 1.0986 1.0956 2.1551 2.1586 2.7717 2.7742 4.7221 4.2374 4.2370
C4 3.5890 2.5223 1.5313 1.5251 2.5432 3.9033 4.4703 2.8444 2.1490 2.1639 1.0964 1.0974 2.1514 2.1518 3.4952 2.8099 2.8113
C5 4.9048 3.8839 2.5510 1.5251 1.5239 5.0214 5.8695 4.2606 2.7551 2.7966 2.1574 2.1539 1.0967 1.0966 2.1767 2.1731 2.1731
C6 6.0888 5.0652 3.9136 2.5432 1.5239 6.2592 6.9735 5.2775 4.1784 4.2156 2.7760 2.7690 2.1553 2.1549 1.0930 1.0941 1.0941
H7 1.0858 2.1087 2.7777 3.9033 5.0214 6.2592 1.8469 3.0653 3.5109 2.4464 3.7682 4.5105 5.4477 4.8581 7.0894 6.2204 6.6959
H8 1.0840 2.1104 3.4973 4.4703 5.8695 6.9735 1.8469 2.4261 4.1103 3.7168 4.3546 4.6598 6.2354 6.0174 7.9349 6.9498 7.1430
H9 2.0851 1.0895 2.1986 2.8444 4.2606 5.2775 3.0653 2.4261 2.5504 3.0840 3.1646 2.6148 4.4359 4.7854 6.2524 5.5047 5.2036
H10 3.1996 2.1285 1.0986 2.1490 2.7551 4.1784 3.5109 4.1103 2.5504 1.7583 3.0539 2.5081 2.5212 3.0695 4.8536 4.7430 4.4062
H11 2.6355 2.1312 1.0956 2.1639 2.7966 4.2156 2.4464 3.7168 3.0840 1.7583 2.5056 3.0661 3.1142 2.5706 4.8973 4.4365 4.7753
H12 3.5415 2.7639 2.1551 1.0964 2.1574 2.7760 3.7682 4.3546 3.1646 3.0539 2.5056 1.7522 3.0597 2.5090 3.7804 2.5958 3.1369
H13 3.9509 2.7370 2.1586 1.0974 2.1539 2.7690 4.5105 4.6598 2.6148 2.5081 3.0661 1.7522 2.5060 3.0579 3.7743 3.1280 2.5892
H14 5.2747 4.1540 2.7717 2.1514 1.0967 2.1553 5.4477 6.2354 4.4359 2.5212 3.1142 3.0597 2.5060 1.7513 2.4987 3.0730 2.5198
H15 4.9821 4.1776 2.7742 2.1518 1.0966 2.1549 4.8581 6.0174 4.7854 3.0695 2.5706 2.5090 3.0579 1.7513 2.4969 2.5208 3.0726
H16 7.0033 5.9921 4.7221 3.4952 2.1767 1.0930 7.0894 7.9349 6.2524 4.8536 4.8973 3.7804 3.7743 2.4987 2.4969 1.7660 1.7660
H17 6.1088 5.2369 4.2374 2.8099 2.1731 1.0941 6.2204 6.9498 5.5047 4.7430 4.4365 2.5958 3.1280 3.0730 2.5208 1.7660 1.7644
H18 6.3534 5.2198 4.2370 2.8113 2.1731 1.0941 6.6959 7.1430 5.2036 4.4062 4.7753 3.1369 2.5892 2.5198 3.0726 1.7660 1.7644
Maximum atom distance is 7.9349Å 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 125.449 C2 C3 C4 112.857
C3 C4 C5 113.160 C4 C5 C6 113.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.935 C2 C1 H7 121.502
C2 C1 H8 121.823 C2 C3 H10 109.284
C2 C3 H11 109.679 C3 C2 H9 115.613
C3 C4 H12 109.083 C3 C4 H13 109.296
C4 C3 H10 108.476 C4 C3 H11 109.820
C4 C5 H14 109.195 C4 C5 H15 109.237
C5 C4 H12 109.687 C5 C4 H13 109.353
C5 C6 H16 111.501 C5 C6 H17 111.144
C5 C6 H18 111.141 C6 C5 H14 109.581
C6 C5 H15 109.561 H7 C1 H8 116.675
H10 C3 H11 106.517 H12 C4 H13 106.013
H14 C5 H15 105.975 H16 C6 H17 107.693
H16 C6 H18 107.694 H17 C6 H18 107.478

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