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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

LSDA/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5174 -0.2632 0.2458   2.5167 -0.2715 0.2431
H2 -2.8811 -0.7044 1.1968   2.8798 -0.7184 1.1917
H3 -3.2327 -0.5885 -0.5376   3.2307 -0.5950 -0.5424
H4 -2.5964 0.8363 0.3396   2.5990 0.8273 0.3422
C5 -0.0483 1.5386 -0.1053   0.0527 1.5390 -0.0979
H6 -1.0658 1.9596 -0.0160   1.0714 1.9567 -0.0071
H7 0.4396 1.9990 -0.9902   -0.4345 2.0050 -0.9802
H8 0.5331 1.8747 0.7783   -0.5273 1.8724 0.7877
C9 2.3356 -0.2563 0.5220   -2.3361 -0.2522 0.5221
H10 2.0052 -0.5947 1.5236   -2.0060 -0.5965 1.5218
H11 2.5431 0.8294 0.5860   -2.5404 0.8337 0.5915
C12 1.2788 -0.5627 -0.5229   -1.2807 -0.5565 -0.5249
H13 1.6341 -0.1944 -1.5119   -1.6355 -0.1824 -1.5119
H14 1.1486 -1.6597 -0.6202   -1.1537 -1.6534 -0.6276
C15 -1.1392 -0.7113 -0.0623   1.1371 -0.7142 -0.0664
H16 -0.9985 -1.8016 -0.1758   0.9933 -1.8035 -0.1851
C17 -0.0464 0.0558 -0.2208   0.0464 0.0568 -0.2206
H18 3.2916 -0.7615 0.2884   -3.2935 -0.7536 0.2866
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 H14 C15 H16 C17 H18
C1 1.1097 1.1096 1.1063 3.0767 2.6677 3.9228 3.7628 4.8609 4.7113 5.1882 3.8848 4.5087 4.0174 1.4816 2.2026 2.5348 5.8304
H2 1.1097 1.7735 1.7859 3.8408 3.4443 4.8082 4.2992 5.2793 4.8985 5.6699 4.5037 5.2900 4.5225 2.1494 2.5753 3.2593 6.2394
H3 1.1096 1.7735 1.7901 3.8538 3.3853 4.5150 4.6882 5.6780 5.6289 6.0524 4.5116 4.9789 4.5111 2.1503 2.5679 3.2662 6.5786
H4 1.1063 1.7859 1.7901 2.6803 1.9316 3.5125 3.3263 5.0550 4.9624 5.1454 4.2094 4.7316 4.6018 2.1634 3.1269 2.7251 6.1012
C5 3.0767 3.8408 3.8538 2.6803 1.1048 1.1104 1.1098 3.0494 3.3796 2.7742 2.5202 2.7951 3.4536 2.5008 3.4734 1.4873 4.0744
H6 2.6677 3.4443 3.3853 1.9316 1.1048 1.7936 1.7873 4.0951 4.2810 3.8294 3.4809 3.7639 4.2859 2.6724 3.7652 2.1693 5.1463
H7 3.9228 4.8082 4.5150 3.5125 1.1104 1.7936 1.7753 3.3118 3.9367 2.8769 2.7359 2.5515 3.7451 3.2709 4.1443 2.1457 4.1700
H8 3.7628 4.2992 4.6882 3.3263 1.1098 1.7873 1.7753 2.8029 2.9700 2.2737 2.8618 3.2769 3.8506 3.1922 4.0952 2.1546 3.8469
C9 4.8609 5.2793 5.6780 5.0550 3.0494 4.0951 3.3118 2.8029 1.1076 1.1072 1.5174 2.1524 2.1641 3.5528 3.7405 2.5146 1.1062
H10 4.7113 4.8985 5.6289 4.9624 3.3796 4.2810 3.9367 2.9700 1.1076 1.7879 2.1718 3.0842 2.5424 3.5236 3.6560 2.7704 1.7911
H11 5.1882 5.6699 6.0524 5.1454 2.7742 3.8294 2.8769 2.2737 1.1072 1.7879 2.1831 2.5051 3.0976 4.0439 4.4772 2.8204 1.7832
C12 3.8848 4.5037 4.5116 4.2094 2.5202 3.4809 2.7359 2.8618 1.5174 2.1718 2.1831 1.1135 1.1090 2.4659 2.6156 1.4933 2.1792
H13 4.5087 5.2900 4.9789 4.7316 2.7951 3.7639 2.5515 3.2769 2.1524 3.0842 2.5051 1.1135 1.7827 3.1716 3.3613 2.1339 2.5119
H14 4.0174 4.5225 4.5111 4.6018 3.4536 4.2859 3.7451 3.8506 2.1641 2.5424 3.0976 1.1090 1.7827 2.5386 2.1972 2.1285 2.4949
C15 1.4816 2.1494 2.1503 2.1634 2.5008 2.6724 3.2709 3.1922 3.5528 3.5236 4.0439 2.4659 3.1716 2.5386 1.1052 1.3445 4.4448
H16 2.2026 2.5753 2.5679 3.1269 3.4734 3.7652 4.1443 4.0952 3.7405 3.6560 4.4772 2.6156 3.3613 2.1972 1.1052 2.0877 4.4387
C17 2.5348 3.2593 3.2662 2.7251 1.4873 2.1693 2.1457 2.1546 2.5146 2.7704 2.8204 1.4933 2.1339 2.1285 1.3445 2.0877 3.4741
H18 5.8304 6.2394 6.5786 6.1012 4.0744 5.1463 4.1700 3.8469 1.1062 1.7911 1.7832 2.1792 2.5119 2.4949 4.4448 4.4387 3.4741
Maximum atom distance is 6.5786Å 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 127.443 C5 C17 C12 115.455
C5 C17 C15 123.960 C9 C12 C17 113.273
C12 C17 C15 120.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C15 H16 115.985 H2 C1 H3 106.092
H2 C1 H4 107.401 H2 C1 C15 111.279
H3 C1 H4 107.767 H3 C1 C15 111.355
H4 C1 C15 112.626 H6 C5 H7 108.128
H6 C5 H8 107.621 H6 C5 C17 112.794
H7 C5 H8 106.184 H7 C5 C17 110.542
H8 C5 C17 111.285 C9 C12 H13 108.821
C9 C12 H14 109.994 H10 C9 H11 107.654
H10 C9 C12 110.685 H10 C9 H18 108.012
H11 C9 C12 111.608 H11 C9 H18 107.347
C12 C9 H18 111.358 H13 C12 H14 106.663
H13 C12 C17 109.014 H14 C12 C17 108.859
H16 C15 C17 116.572

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