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

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

HF/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5279 -0.3380 0.2522   2.5270 -0.3475 0.2478
H2 -2.8391 -0.8443 1.1619   2.8375 -0.8602 1.1542
H3 -3.2093 -0.6540 -0.5329   3.2068 -0.6609 -0.5398
H4 -2.6718 0.7220 0.4056   2.6744 0.7111 0.4074
C5 -0.0855 1.5962 -0.0596   0.0905 1.5963 -0.0501
H6 -1.0883 1.9954 -0.0282   1.0946 1.9921 -0.0172
H7 0.4346 2.0784 -0.8821   -0.4288 2.0851 -0.8692
H8 0.4157 1.8993 0.8549   -0.4090 1.8954 0.8666
C9 2.3448 -0.3328 0.5477   -2.3453 -0.3286 0.5479
H10 1.9978 -0.8066 1.4592   -1.9990 -0.8090 1.4561
H11 2.5500 0.7083 0.7679   -2.5470 0.7118 0.7745
C12 1.3037 -0.4849 -0.5730   -1.3057 -0.4774 -0.5748
H13 1.6814 -0.0008 -1.4714   -1.6827 0.0134 -1.4699
H14 1.1951 -1.5373 -0.8115   -1.2006 -1.5286 -0.8196
C15 -1.1116 -0.7029 -0.0952   1.1093 -0.7058 -0.1004
H16 -0.9569 -1.7589 -0.2480   0.9511 -1.7604 -0.2594
C17 -0.0553 0.0950 -0.2284   0.0554 0.0962 -0.2279
H18 3.2824 -0.7975 0.2627   -3.2847 -0.7887 0.2609
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 H14 C15 H16 C17 H18
C1 1.0866 1.0865 1.0807 3.1311 2.7561 3.9878 3.7462 4.8816 4.7073 5.2101 3.9222 4.5610 4.0534 1.5032 2.1765 2.5558 5.8284
H2 1.0866 1.7452 1.7474 3.8769 3.5419 4.8412 4.2679 5.2451 4.8462 5.6221 4.5057 5.2991 4.5441 2.1411 2.5233 3.2503 6.1874
H3 1.0865 1.7452 1.7502 3.8789 3.4311 4.5680 4.6461 5.6674 5.5773 6.0595 4.5164 5.0226 4.5007 2.1434 2.5250 3.2560 6.5419
H4 1.0807 1.7474 1.7502 2.7694 2.0777 3.6260 3.3347 5.1282 5.0251 5.2343 4.2683 4.7954 4.6409 2.1715 3.0859 2.7642 6.1467
C5 3.1311 3.8769 3.8789 2.7694 1.0799 1.0861 1.0859 3.1616 3.5242 2.9015 2.5544 2.7687 3.4676 2.5180 3.4716 1.5110 4.1445
H6 2.7561 3.5419 3.4311 2.0777 1.0799 1.7480 1.7468 4.1879 4.4258 3.9405 3.4887 3.7067 4.2788 2.6993 3.7631 2.1723 5.1951
H7 3.9878 4.8412 4.5680 3.6260 1.0861 1.7480 1.7463 3.3922 4.0309 3.0124 2.7243 2.4950 3.6955 3.2781 4.1308 2.1451 4.2061
H8 3.7462 4.2679 4.6461 3.3347 1.0859 1.7468 1.7463 2.9660 3.1921 2.4456 2.9175 3.2594 3.8980 3.1634 4.0599 2.1566 3.9801
C9 4.8816 5.2451 5.6674 5.1282 3.1616 4.1879 3.3922 2.9660 1.0843 1.0837 1.5373 2.1511 2.1495 3.5351 3.6835 2.5585 1.0846
H10 4.7073 4.8462 5.5773 5.0251 3.5242 4.4258 4.0309 3.1921 1.0843 1.7543 2.1714 3.0558 2.5168 3.4779 3.5428 2.8065 1.7555
H11 5.2101 5.6221 6.0595 5.2343 2.9015 3.9405 3.0124 2.4456 1.0837 1.7543 2.1853 2.5044 3.0616 4.0180 4.4065 2.8559 1.7491
C12 3.9222 4.5057 4.5164 4.2683 2.5544 3.4887 2.7243 2.9175 1.5373 2.1714 2.1853 1.0882 1.0845 2.4718 2.6151 1.5172 2.1706
H13 4.5610 5.2991 5.0226 4.7954 2.7687 3.7067 2.4950 3.2594 2.1511 3.0558 2.5044 1.0882 1.7415 3.1919 3.3983 2.1379 2.4910
H14 4.0534 4.5441 4.5007 4.6409 3.4676 4.2788 3.6955 3.8980 2.1495 2.5168 3.0616 1.0845 1.7415 2.5554 2.2355 2.1373 2.4614
C15 1.5032 2.1411 2.1434 2.1715 2.5180 2.6993 3.2781 3.1634 3.5351 3.4779 4.0180 2.4718 3.1919 2.5554 1.0782 1.3305 4.4096
H16 2.1765 2.5233 2.5250 3.0859 3.4716 3.7631 4.1308 4.0599 3.6835 3.5428 4.4065 2.6151 3.3983 2.2355 1.0782 2.0616 4.3768
C17 2.5558 3.2503 3.2560 2.7642 1.5110 2.1723 2.1451 2.1566 2.5585 2.8065 2.8559 1.5172 2.1379 2.1373 1.3305 2.0616 3.4897
H18 5.8284 6.1874 6.5419 6.1467 4.1445 5.1951 4.2061 3.9801 1.0846 1.7555 1.7491 2.1706 2.4910 2.4614 4.4096 4.3768 3.4897
Maximum atom distance is 6.5419Å between atoms H3 and H18.
picture of (E)-3-methylpent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C15 C17 128.723 C5 C17 C12 115.026
C5 C17 C15 124.668 C9 C12 C17 113.776
C12 C17 C15 120.306
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C15 H16 113.937 H2 C1 H3 106.848
H2 C1 H4 107.460 H2 C1 C15 110.501
H3 C1 H4 107.715 H3 C1 C15 110.691
H4 C1 C15 113.350 H6 C5 H7 107.615
H6 C5 H8 107.519 H6 C5 C17 112.896
H7 C5 H8 107.027 H7 C5 C17 110.299
H8 C5 C17 111.231 C9 C12 H13 108.831
C9 C12 H14 108.918 H10 C9 H11 108.034
H10 C9 C12 110.665 H10 C9 H18 108.075
H11 C9 C12 111.807 H11 C9 H18 107.538
C12 C9 H18 110.577 H13 C12 H14 106.558
H13 C12 C17 109.168 H14 C12 C17 109.339
H16 C15 C17 117.340

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