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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

B1B95/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0934 -0.1574 -0.4450   -3.0923 -0.1083 0.4668
C2 2.0561 -0.2254 0.3842   -2.0564 -0.2726 -0.3505
C3 0.7768 0.5886 0.2413   -0.7783 0.5546 -0.3078
C4 -0.4762 -0.3150 0.0838   0.4766 -0.3220 -0.0468
C5 -1.7799 0.5112 -0.0259   1.7790 0.5134 -0.0385
C6 -3.0286 -0.3829 -0.1745   3.0296 -0.3548 0.2125
H7 3.0978 0.5127 -1.3089   -3.0963 0.6595 1.2452
H8 3.9902 -0.7653 -0.3010   -3.9883 -0.7305 0.3978
H9 2.0854 -0.9111 1.2405   -2.0861 -1.0551 -1.1195
H10 0.6443 1.2202 1.1356   -0.6486 1.0759 -1.2710
H11 0.8608 1.2582 -0.6267   -0.8619 1.3223 0.4748
H12 -0.3628 -0.9413 -0.8134   0.3660 -0.8376 0.9186
H13 -0.5448 -0.9928 0.9477   0.5448 -1.0974 -0.8244
H14 -1.8852 1.1414 0.8698   1.8816 1.0332 -1.0029
H15 -1.7086 1.1871 -0.8910   1.7081 1.2871 0.7405
H16 -3.9360 0.2289 -0.2523   3.9360 0.2634 0.2154
H17 -2.9556 -1.0050 -1.0752   2.9594 -0.8657 1.1808
H18 -3.1356 -1.0473 0.6919   3.1362 -1.1171 -0.5692
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3297 2.5287 3.6120 4.9368 6.1321 1.0934 1.0930 2.1036 3.2240 2.6498 3.5631 3.9842 5.3106 5.0066 7.0426 6.1405 6.3941
C2 1.3297 1.5231 2.5516 3.9276 5.1178 2.1205 2.1217 1.0975 2.1558 2.1568 2.7925 2.7697 4.1998 4.2184 6.0429 5.2778 5.2654
C3 2.5287 1.5231 1.5528 2.5718 3.9494 2.7922 3.5289 2.2271 1.1028 1.0995 2.1798 2.1786 2.7905 2.7960 4.7522 4.2666 4.2645
C4 3.6120 2.5516 1.5528 1.5474 2.5664 3.9241 4.5055 2.8732 2.1722 2.1834 1.1000 1.1002 2.1736 2.1739 3.5184 2.8226 2.8246
C5 4.9368 3.9276 2.5718 1.5474 1.5429 5.0437 5.9161 4.3090 2.7800 2.8093 2.1767 2.1761 1.1003 1.1002 2.1862 2.1868 2.1868
C6 6.1321 5.1178 3.9494 2.5664 1.5429 6.2946 7.0304 5.3324 4.2162 4.2456 2.7976 2.7930 2.1729 2.1727 1.0971 1.0971 1.0971
H7 1.0934 2.1205 2.7922 3.9241 5.0437 6.2946 1.8563 3.0906 3.5350 2.4547 3.7862 4.5418 5.4747 4.8715 7.1184 6.2452 6.7300
H8 1.0930 2.1217 3.5289 4.5055 5.9161 7.0304 1.8563 2.4548 4.1475 3.7409 4.3866 4.7093 6.2871 6.0528 7.9885 6.9930 7.2002
H9 2.1036 1.0975 2.2271 2.8732 4.3090 5.3324 3.0906 2.4548 2.5749 3.1132 3.1959 2.6477 4.4851 4.8312 6.3076 5.5483 5.2515
H10 3.2240 2.1558 1.1028 2.1722 2.7800 4.2162 3.5350 4.1475 2.5749 1.7759 3.0797 2.5192 2.5446 3.1056 4.8875 4.7747 4.4301
H11 2.6498 2.1568 1.0995 2.1834 2.8093 4.2456 2.4547 3.7409 3.1132 1.7759 2.5238 3.0857 3.1295 2.5839 4.9202 4.4596 4.7984
H12 3.5631 2.7925 2.1798 1.1000 2.1767 2.7976 3.7862 4.3866 3.1959 3.0797 2.5238 1.7713 3.0804 2.5194 3.8015 2.6068 3.1568
H13 3.9842 2.7697 2.1786 1.1002 2.1761 2.7930 4.5418 4.7093 2.6477 2.5192 3.0857 1.7713 2.5215 3.0802 3.7990 3.1471 2.6040
H14 5.3106 4.1998 2.7905 2.1736 1.1003 2.1729 5.4747 6.2871 4.4851 2.5446 3.1295 3.0804 2.5215 1.7702 2.5095 3.0880 2.5270
H15 5.0066 4.2184 2.7960 2.1739 1.1002 2.1727 4.8715 6.0528 4.8312 3.1056 2.5839 2.5194 3.0802 1.7702 2.5075 2.5287 3.0878
H16 7.0426 6.0429 4.7522 3.5184 2.1862 1.0971 7.1184 7.9885 6.3076 4.8875 4.9202 3.8015 3.7990 2.5095 2.5075 1.7778 1.7779
H17 6.1405 5.2778 4.2666 2.8226 2.1868 1.0971 6.2452 6.9930 5.5483 4.7747 4.4596 2.6068 3.1471 3.0880 2.5287 1.7778 1.7767
H18 6.3941 5.2654 4.2645 2.8246 2.1868 1.0971 6.7300 7.2002 5.2515 4.4301 4.7984 3.1568 2.6040 2.5270 3.0878 1.7779 1.7767
Maximum atom distance is 7.9885Å 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 124.712 C2 C3 C4 112.104
C3 C4 C5 112.107 C4 C5 C6 112.290
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.848 C2 C1 H7 121.818
C2 C1 H8 121.974 C2 C3 H10 109.325
C2 C3 H11 109.595 C3 C2 H9 115.439
C3 C4 H12 109.322 C3 C4 H13 109.218
C4 C3 H10 108.577 C4 C3 H11 109.632
C4 C5 H14 109.193 C4 C5 H15 109.219
C5 C4 H12 109.449 C5 C4 H13 109.393
C5 C6 H16 110.673 C5 C6 H17 110.720
C5 C6 H18 110.721 C6 C5 H14 109.443
C6 C5 H15 109.437 H7 C1 H8 116.208
H10 C3 H11 107.491 H12 C4 H13 107.228
H14 C5 H15 107.121 H16 C6 H17 108.239
H16 C6 H18 108.244 H17 C6 H18 108.147

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