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Geometry for C6H12 ((Z)-3-methylpent-2-ene) 1A C1

1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4- INChIKey=BEQGRRJLJLVQAQ-XQRVVYSFSA-N

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5419 -1.3952 -0.4516   -1.5066 -1.4360 -0.4428
H2 2.1895 -0.7490 -1.0527   -2.1713 -0.8093 -1.0458
H3 2.1582 -2.2010 -0.0399   -2.1016 -2.2553 -0.0265
H4 0.7980 -1.8384 -1.1208   -0.7526 -1.8633 -1.1111
C5 0.8526 -0.6012 0.6669   -0.8361 -0.6196 0.6710
H6 1.6131 -0.2161 1.3584   -1.6052 -0.2507 1.3619
H7 0.2208 -1.2743 1.2544   -0.1865 -1.2737 1.2605
C8 0.8245 1.8386 -0.0897   -0.8711 1.8166 -0.0968
H9 0.1994 2.6177 -0.5351   -0.2666 2.6093 -0.5467
H10 1.2296 2.2208 0.8555   -1.2844 2.1927 0.8473
H11 1.6788 1.6660 -0.7558   -1.7217 1.6193 -0.7608
C12 -2.1774 -0.6843 -0.0146   2.1940 -0.6288 -0.0149
H13 -3.0104 -0.4545 0.6603   3.0219 -0.3749 0.6576
H14 -2.6158 -0.9507 -0.9836   2.6377 -0.8884 -0.9833
H15 -1.6642 -1.5677 0.3712   1.7040 -1.5232 0.3758
C16 0.0443 0.5655 0.1368   -0.0585 0.5648 0.1343
C17 -1.2623 0.5011 -0.1578   1.2490 0.5323 -0.1621
H18 -1.7389 1.3996 -0.5520   1.7019 1.4408 -0.5611
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16 C17 H18
C1 1.0947 1.0949 1.0943 1.5351 2.1613 2.1610 3.3321 4.2323 3.8576 3.0793 3.8117 4.7795 4.2151 3.3144 2.5364 3.3979 4.3109
H2 1.0947 1.7706 1.7686 2.1832 2.5357 3.0780 3.0800 3.9450 3.6582 2.4862 4.4890 5.4827 4.8101 4.1891 2.7830 3.7788 4.5055
H3 1.0949 1.7706 1.7748 2.1826 2.4884 2.5075 4.2544 5.2251 4.6061 3.9618 4.5933 5.5004 5.0245 3.8962 3.4862 4.3607 5.3305
H4 1.0943 1.7686 1.7748 2.1748 3.0729 2.5085 3.8190 4.5341 4.5353 3.6318 3.3776 4.4262 3.5300 2.8916 2.8158 3.2628 4.1526
C5 1.5351 2.1832 2.1826 2.1748 1.0976 1.0943 2.5546 3.4975 2.8533 2.8012 3.1068 3.8658 3.8570 2.7122 1.5151 2.5236 3.4936
H6 2.1613 2.5357 2.4884 3.0729 1.0976 1.7520 2.6345 3.6897 2.5176 2.8313 4.0586 4.6820 4.8896 3.6799 2.1365 3.3289 4.1829
H7 2.1610 3.0780 2.5075 2.5085 1.0943 1.7520 3.4440 4.2837 3.6596 3.8486 2.7766 3.3861 3.6276 2.1021 2.1599 2.7104 3.7754
C8 3.3321 3.0800 4.2544 3.8190 2.5546 2.6345 3.4440 1.0937 1.0971 1.0970 3.9220 4.5307 4.5183 4.2437 1.5102 2.4796 2.6414
H9 4.2323 3.9450 5.2251 4.5341 3.4975 3.6897 4.2837 1.0937 1.7756 1.7729 4.1015 4.6010 4.5672 4.6702 2.1649 2.5997 2.2892
H10 3.8576 3.6582 4.6061 4.5353 2.8533 2.5176 3.6596 1.0971 1.7756 1.7624 4.5611 5.0172 5.3129 4.7917 2.1590 3.1928 3.3863
H11 3.0793 2.4862 3.9618 3.6318 2.8012 2.8313 3.8486 1.0970 1.7729 1.7624 4.5764 5.3377 5.0342 4.7856 2.1632 3.2195 3.4341
C12 3.8117 4.4890 4.5933 3.3776 3.1068 4.0586 2.7766 3.9220 4.1015 4.5611 4.5764 1.0965 1.0964 1.0921 2.5536 1.5043 2.1963
H13 4.7795 5.4827 5.5004 4.4262 3.8658 4.6820 3.3861 4.5307 4.6010 5.0172 5.3377 1.0965 1.7619 1.7706 3.2628 2.1537 2.5543
H14 4.2151 4.8101 5.0245 3.5300 3.8570 4.8896 3.6276 4.5183 4.5672 5.3129 5.0342 1.0964 1.7619 1.7669 3.2604 2.1498 2.5454
H15 3.3144 4.1891 3.8962 2.8916 2.7122 3.6799 2.1021 4.2437 4.6702 4.7917 4.7856 1.0921 1.7706 1.7669 2.7431 2.1729 3.1085
C16 2.5364 2.7830 3.4862 2.8158 1.5151 2.1365 2.1599 1.5102 2.1649 2.1590 2.1632 2.5536 3.2628 3.2604 2.7431 1.3410 2.0856
C17 3.3979 3.7788 4.3607 3.2628 2.5236 3.3289 2.7104 2.4796 2.5997 3.1928 3.2195 1.5043 2.1537 2.1498 2.1729 1.3410 1.0908
H18 4.3109 4.5055 5.3305 4.1526 3.4936 4.1829 3.7754 2.6414 2.2892 3.3863 3.4341 2.1963 2.5543 2.5454 3.1085 2.0856 1.0908
Maximum atom distance is 5.5004Å between atoms H3 and H13.
picture of (Z)-3-methylpent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C16 112.512 C5 C16 C8 115.212
C5 C16 C17 124.038 C8 C16 C17 120.724
C12 C17 C16 127.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.233 C1 C5 H7 109.403
H2 C1 H3 107.928 H2 C1 H4 107.787
H2 C1 C5 111.127 H3 C1 H4 108.327
H3 C1 C5 111.067 H4 C1 C5 110.480
H6 C5 H7 106.123 H6 C5 C16 108.657
H7 C5 C16 110.698 H9 C8 H10 108.287
H9 C8 H11 108.056 H9 C8 C16 111.485
H10 C8 H11 106.884 H10 C8 C16 110.805
H11 C8 C16 111.148 C12 C17 H18 114.696
H13 C12 H14 106.922 H13 C12 H15 108.004
H13 C12 C17 110.828 H14 C12 H15 107.679
H14 C12 C17 110.519 H15 C12 C17 112.658
C16 C17 H18 117.744

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