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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/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.1137 -0.1651 -0.4483   -3.1126 -0.1165 0.4708
C2 2.0738 -0.2223 0.3889   -2.0741 -0.2694 -0.3560
C3 0.7848 0.5974 0.2389   -0.7863 0.5642 -0.3054
C4 -0.4787 -0.3162 0.0880   0.4791 -0.3236 -0.0515
C5 -1.7941 0.5151 -0.0312   1.7932 0.5180 -0.0328
C6 -3.0526 -0.3888 -0.1723   3.0536 -0.3613 0.2103
H7 3.1171 0.4960 -1.3234   -3.1156 0.6423 1.2627
H8 4.0129 -0.7742 -0.2988   -4.0110 -0.7403 0.3953
H9 2.1045 -0.8992 1.2566   -2.1052 -1.0430 -1.1387
H10 0.6524 1.2377 1.1318   -0.6566 1.0960 -1.2672
H11 0.8679 1.2615 -0.6383   -0.8690 1.3261 0.4884
H12 -0.3636 -0.9521 -0.8069   0.3668 -0.8508 0.9119
H13 -0.5474 -0.9874 0.9620   0.5474 -1.0921 -0.8412
H14 -1.9013 1.1554 0.8619   1.8976 1.0498 -0.9948
H15 -1.7235 1.1839 -0.9067   1.7230 1.2844 0.7588
H16 -3.9623 0.2256 -0.2560   3.9624 0.2601 0.2199
H17 -2.9788 -1.0210 -1.0704   2.9826 -0.8844 1.1763
H18 -3.1593 -1.0466 0.7040   3.1598 -1.1167 -0.5833
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3363 2.5451 3.6354 4.9723 6.1766 1.0967 1.0963 2.1128 3.2439 2.6674 3.5833 4.0086 5.3489 5.0427 7.0895 6.1837 6.4386
C2 1.3363 1.5349 2.5719 3.9599 5.1598 2.1298 2.1302 1.1010 2.1688 2.1704 2.8113 2.7901 4.2336 4.2515 6.0870 5.3194 5.3070
C3 2.5451 1.5349 1.5665 2.5943 3.9834 2.8090 3.5484 2.2399 1.1067 1.1033 2.1940 2.1930 2.8133 2.8192 4.7873 4.3010 4.2982
C4 3.6354 2.5719 1.5665 1.5606 2.5881 3.9474 4.5315 2.8946 2.1871 2.1978 1.1039 1.1041 2.1882 2.1885 3.5422 2.8442 2.8457
C5 4.9723 3.9599 2.5943 1.5606 1.5559 5.0784 5.9545 4.3425 2.8035 2.8306 2.1910 2.1905 1.1041 1.1041 2.1990 2.2007 2.2006
C6 6.1766 5.1598 3.9834 2.5881 1.5559 6.3383 7.0772 5.3757 4.2512 4.2792 2.8197 2.8145 2.1863 2.1862 1.1009 1.1008 1.1008
H7 1.0967 2.1298 2.8090 3.9474 5.0784 6.3383 1.8617 3.1029 3.5571 2.4727 3.8052 4.5664 5.5131 4.9069 7.1646 6.2869 6.7737
H8 1.0963 2.1302 3.5484 4.5315 5.9545 7.0772 1.8617 2.4651 4.1699 3.7617 4.4096 4.7362 6.3284 6.0918 8.0378 7.0385 7.2471
H9 2.1128 1.1010 2.2399 2.8946 4.3425 5.3757 3.1029 2.4651 2.5866 3.1286 3.2176 2.6697 4.5192 4.8655 6.3529 5.5920 5.2948
H10 3.2439 2.1688 1.1067 2.1871 2.8035 4.2512 3.5571 4.1699 2.5866 1.7833 3.0961 2.5336 2.5692 3.1309 4.9240 4.8101 4.4642
H11 2.6674 2.1704 1.1033 2.1978 2.8306 4.2792 2.4727 3.7617 3.1286 1.7833 2.5387 3.1019 3.1513 2.6064 4.9549 4.4938 4.8319
H12 3.5833 2.8113 2.1940 1.1039 2.1910 2.8197 3.8052 4.4096 3.2176 3.0961 2.5387 1.7788 3.0969 2.5341 3.8264 2.6293 3.1792
H13 4.0086 2.7901 2.1930 1.1041 2.1905 2.8145 4.5664 4.7362 2.6697 2.5336 3.1019 1.7788 2.5367 3.0968 3.8232 3.1692 2.6253
H14 5.3489 4.2336 2.8133 2.1882 1.1041 2.1863 5.5131 6.3284 4.5192 2.5692 3.1513 3.0969 2.5367 1.7778 2.5223 3.1035 2.5409
H15 5.0427 4.2515 2.8192 2.1885 1.1041 2.1862 4.9069 6.0918 4.8655 3.1309 2.6064 2.5341 3.0968 1.7778 2.5208 2.5426 3.1034
H16 7.0895 6.0870 4.7873 3.5422 2.1990 1.1009 7.1646 8.0378 6.3529 4.9240 4.9549 3.8264 3.8232 2.5223 2.5208 1.7845 1.7846
H17 6.1837 5.3194 4.3010 2.8442 2.2007 1.1008 6.2869 7.0385 5.5920 4.8101 4.4938 2.6293 3.1692 3.1035 2.5426 1.7845 1.7837
H18 6.4386 5.3070 4.2982 2.8457 2.2006 1.1008 6.7737 7.2471 5.2948 4.4642 4.8319 3.1792 2.6253 2.5409 3.1034 1.7846 1.7837
Maximum atom distance is 8.0378Å 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 124.715 C2 C3 C4 112.044
C3 C4 C5 112.120 C4 C5 C6 112.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.893 C2 C1 H7 121.874
C2 C1 H8 121.943 C2 C3 H10 109.307
C2 C3 H11 109.625 C3 C2 H9 115.391
C3 C4 H12 109.264 C3 C4 H13 109.178
C4 C3 H10 108.576 C4 C3 H11 109.589
C4 C5 H14 109.205 C4 C5 H15 109.229
C5 C4 H12 109.437 C5 C4 H13 109.383
C5 C6 H16 110.555 C5 C6 H17 110.694
C5 C6 H18 110.688 C6 C5 H14 109.375
C6 C5 H15 109.377 H7 C1 H8 116.183
H10 C3 H11 107.591 H12 C4 H13 107.341
H14 C5 H15 107.234 H16 C6 H17 108.293
H16 C6 H18 108.298 H17 C6 H18 108.224

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