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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

MP3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.0622 -0.1555 -0.4550   -3.0610 -0.1049 0.4766
C2 2.0326 -0.2246 0.3847   -2.0330 -0.2713 -0.3512
C3 0.7710 0.5781 0.2505   -0.7724 0.5434 -0.3154
C4 -0.4725 -0.3027 0.1005   0.4728 -0.3118 -0.0650
C5 -1.7611 0.5046 -0.0326   1.7603 0.5073 -0.0309
C6 -2.9975 -0.3790 -0.1798   2.9985 -0.3510 0.2171
H7 3.0524 0.5169 -1.3038   -3.0507 0.6631 1.2400
H8 3.9444 -0.7658 -0.3226   -3.9425 -0.7278 0.4191
H9 2.0770 -0.9117 1.2248   -2.0779 -1.0528 -1.1041
H10 0.6487 1.2163 1.1317   -0.6529 1.0732 -1.2661
H11 0.8540 1.2399 -0.6156   -0.8548 1.3028 0.4666
H12 -0.3504 -0.9402 -0.7797   0.3534 -0.8410 0.8846
H13 -0.5500 -0.9704 0.9641   0.5497 -1.0768 -0.8438
H14 -1.8711 1.1491 0.8440   1.8676 1.0439 -0.9777
H15 -1.6784 1.1654 -0.8998   1.6783 1.2659 0.7523
H16 -3.9041 0.2183 -0.2813   3.9043 0.2554 0.2453
H17 -2.9140 -1.0165 -1.0619   2.9177 -0.8799 1.1684
H18 -3.1165 -1.0271 0.6904   3.1168 -1.0971 -0.5707
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3304 2.5070 3.5811 4.8865 6.0700 1.0829 1.0809 2.0890 3.1975 2.6170 3.5167 3.9656 5.2655 4.9412 6.9784 6.0683 6.3440
C2 1.3304 1.5013 2.5224 3.8856 5.0640 2.1074 2.1090 1.0861 2.1329 2.1295 2.7471 2.7498 4.1637 4.1658 5.9903 5.2142 5.2201
C3 2.5070 1.5013 1.5312 2.5489 3.9119 2.7612 3.4935 2.2078 1.0949 1.0931 2.1504 2.1570 2.7675 2.7691 4.7190 4.2243 4.2288
C4 3.5811 2.5224 1.5312 1.5263 2.5417 3.8819 4.4612 2.8522 2.1513 2.1568 1.0937 1.0944 2.1486 2.1471 3.4918 2.7967 2.8041
C5 4.8865 3.8856 2.5489 1.5263 1.5268 4.9785 5.8523 4.2799 2.7693 2.7783 2.1530 2.1531 1.0935 1.0934 2.1763 2.1685 2.1692
C6 6.0700 5.0640 3.9119 2.5417 1.5268 6.2183 6.9541 5.2922 4.1905 4.2006 2.7717 2.7656 2.1568 2.1549 1.0904 1.0915 1.0915
H7 1.0829 2.1074 2.7612 3.8819 4.9785 6.2183 1.8449 3.0636 3.4926 2.4144 3.7386 4.5092 5.4086 4.7921 7.0376 6.1651 6.6645
H8 1.0809 2.1090 3.4935 4.4612 5.8523 6.9541 1.8449 2.4295 4.1116 3.6958 4.3225 4.6794 6.2327 5.9731 7.9100 6.9026 7.1379
H9 2.0890 1.0861 2.2078 2.8522 4.2799 5.2922 3.0636 2.4295 2.5646 3.0841 3.1482 2.6406 4.4698 4.7887 6.2705 5.4909 5.2222
H10 3.1975 2.1329 1.0949 2.1513 2.7693 4.1905 3.4926 4.1116 2.5646 1.7594 3.0500 2.4994 2.5371 3.0895 4.8704 4.7424 4.4050
H11 2.6170 2.1295 1.0931 2.1568 2.7783 4.2006 2.4144 3.6958 3.0841 1.7594 2.4961 3.0581 3.0927 2.5494 4.8780 4.4145 4.7549
H12 3.5167 2.7471 2.1504 1.0937 2.1530 2.7717 3.7386 4.3225 3.1482 3.0500 2.4961 1.7555 3.0519 2.4923 3.7708 2.5802 3.1336
H13 3.9656 2.7498 2.1570 1.0944 2.1531 2.7656 4.5092 4.6794 2.6406 2.4994 3.0581 1.7555 2.5004 3.0511 3.7701 3.1137 2.5816
H14 5.2655 4.1637 2.7675 2.1486 1.0935 2.1568 5.4086 6.2327 4.4698 2.5371 3.0927 3.0519 2.5004 1.7544 2.5031 3.0675 2.5120
H15 4.9412 4.1658 2.7691 2.1471 1.0934 2.1549 4.7921 5.9731 4.7887 3.0895 2.5494 2.4923 3.0511 1.7544 2.4966 2.5127 3.0665
H16 6.9784 5.9903 4.7190 3.4918 2.1763 1.0904 7.0376 7.9100 6.2705 4.8704 4.8780 3.7708 3.7701 2.5031 2.4966 1.7647 1.7651
H17 6.0683 5.2142 4.2243 2.7967 2.1685 1.0915 6.1651 6.9026 5.4909 4.7424 4.4145 2.5802 3.1137 3.0675 2.5127 1.7647 1.7639
H18 6.3440 5.2201 4.2288 2.8041 2.1692 1.0915 6.6645 7.1379 5.2222 4.4050 4.7549 3.1336 2.5816 2.5120 3.0665 1.7651 1.7639
Maximum atom distance is 7.9100Å 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 124.476 C2 C3 C4 112.557
C3 C4 C5 112.950 C4 C5 C6 112.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.301 C2 C1 H7 121.336
C2 C1 H8 121.668 C2 C3 H10 109.486
C2 C3 H11 109.317 C3 C2 H9 116.217
C3 C4 H12 108.874 C3 C4 H13 109.339
C4 C3 H10 108.871 C4 C3 H11 109.406
C4 C5 H14 109.072 C4 C5 H15 108.963
C5 C4 H12 109.415 C5 C4 H13 109.372
C5 C6 H16 111.426 C5 C6 H17 110.729
C5 C6 H18 110.790 C6 C5 H14 109.687
C6 C5 H15 109.541 H7 C1 H8 116.995
H10 C3 H11 107.052 H12 C4 H13 106.697
H14 C5 H15 106.686 H16 C6 H17 107.962
H16 C6 H18 107.988 H17 C6 H18 107.807

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