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Geometry for C6H12 ((E)-2-Hexene) 1A C1

1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ INChIKey=RYPKRALMXUUNKS-HWKANZROSA-N

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.1685 0.2202 -0.1605   -3.1697 0.2321 -0.1136
C2 1.7892 -0.3611 -0.2264   -1.7881 -0.3205 -0.2882
C3 0.7404 0.0912 0.4461   -0.7400 0.0030 0.4560
C4 -0.6436 -0.4806 0.3713   0.6463 -0.5386 0.2744
C5 -1.6689 0.5225 -0.1578   1.6664 0.5503 -0.0590
C6 -3.0812 -0.0471 -0.1996   3.0811 0.0049 -0.2078
H7 3.2038 1.0747 0.5123   -3.2074 0.9457 0.7070
H8 3.8896 -0.5181 0.1914   -3.8870 -0.5622 0.0949
H9 3.5036 0.5495 -1.1446   -3.5079 0.7379 -1.0185
H10 1.6632 -1.2183 -0.8790   -1.6596 -1.0402 -1.0895
H11 0.8650 0.9502 1.0982   -0.8671 0.7245 1.2572
H12 -0.9565 -0.8120 1.3651   0.9624 -1.0484 1.1885
H13 -0.6395 -1.3677 -0.2643   0.6448 -1.2914 -0.5157
H14 -1.3679 0.8417 -1.1563   1.3623 1.0490 -0.9800
H15 -1.6535 1.4170 0.4677   1.6483 1.3121 0.7226
H16 -3.7928 0.6836 -0.5811   3.7888 0.7971 -0.4467
H17 -3.1293 -0.9254 -0.8426   3.1317 -0.7377 -1.0035
H18 -3.4116 -0.3463 0.7947   3.4144 -0.4733 0.7128
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4982 2.5061 3.9123 4.8469 6.2556 1.0882 1.0904 1.0904 2.2026 2.7246 4.5176 4.1271 4.6858 5.0079 6.9893 6.4373 6.6732
C2 1.4982 1.3255 2.5080 3.5699 4.8806 2.1467 2.1473 2.1474 1.0847 2.0805 3.2056 2.6294 3.5041 3.9365 5.6899 4.9889 5.3001
C3 2.5061 1.3255 1.4994 2.5210 3.8783 2.6533 3.2177 3.2211 2.0791 1.0857 2.1307 2.1301 2.7524 2.7366 4.6857 4.2034 4.1895
C4 3.9123 2.5080 1.4994 1.5289 2.5408 4.1523 4.5369 4.5342 2.7256 2.2027 1.0933 1.0912 2.1463 2.1518 3.4899 2.8017 2.8034
C5 4.8469 3.5699 2.5210 1.5289 1.5234 4.9495 5.6659 5.2659 3.8280 2.8603 2.1466 2.1550 1.0906 1.0916 2.1716 2.1675 2.1677
C6 6.2556 4.8806 3.8783 2.5408 1.5234 6.4239 6.9977 6.6790 4.9339 4.2722 2.7473 2.7767 2.1542 2.1510 1.0889 1.0896 1.0896
H7 1.0882 2.1467 2.6533 4.1523 4.9495 6.4239 1.7636 1.7638 3.0931 2.4143 4.6471 4.6195 4.8723 4.8696 7.0923 6.7782 6.7722
H8 1.0904 2.1473 3.2177 4.5369 5.6659 6.9977 1.7636 1.7532 2.5676 3.4823 4.9949 4.6306 5.5952 5.8777 7.8140 7.1063 7.3281
H9 1.0904 2.1474 3.2211 4.5342 5.2659 6.6790 1.7638 1.7532 2.5657 3.4861 5.2958 4.6494 4.8803 5.4725 7.3193 6.8016 7.2377
H10 2.2026 1.0847 2.0791 2.7256 3.8280 4.9339 3.0931 2.5676 2.5657 3.0413 3.4734 2.3881 3.6754 4.4451 5.7857 4.8016 5.4144
H11 2.7246 2.0805 1.0857 2.2027 2.8603 4.2722 2.4143 3.4823 3.4861 3.0413 2.5485 3.0810 3.1750 2.6379 4.9584 4.8207 4.4791
H12 4.5176 3.2056 2.1307 1.0933 2.1466 2.7473 4.6471 4.9949 5.2958 3.4734 2.5485 1.7505 3.0433 2.5019 3.7508 3.0996 2.5631
H13 4.1271 2.6294 2.1301 1.0912 2.1550 2.7767 4.6195 4.6306 4.6494 2.3881 3.0810 1.7505 2.4915 3.0526 3.7751 2.5940 3.1383
H14 4.6858 3.5041 2.7524 2.1463 1.0906 2.1542 4.8723 5.5952 4.8803 3.6754 3.1750 3.0433 2.4915 1.7464 2.4972 2.5147 3.0650
H15 5.0079 3.9365 2.7366 2.1518 1.0916 2.1510 4.8696 5.8777 5.4725 4.4451 2.6379 2.5019 3.0526 1.7464 2.4928 3.0629 2.5113
H16 6.9893 5.6899 4.6857 3.4899 2.1716 1.0889 7.0923 7.8140 7.3193 5.7857 4.9584 3.7508 3.7751 2.4972 2.4928 1.7600 1.7603
H17 6.4373 4.9889 4.2034 2.8017 2.1675 1.0896 6.7782 7.1063 6.8016 4.8016 4.8207 3.0996 2.5940 2.5147 3.0629 1.7600 1.7595
H18 6.6732 5.3001 4.1895 2.8034 2.1677 1.0896 6.7722 7.3281 7.2377 5.4144 4.4791 2.5631 3.1383 3.0650 2.5113 1.7603 1.7595
Maximum atom distance is 7.8140Å between atoms H8 and H16.
picture of (E)-2-Hexene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.012 C2 C3 C4 125.095
C3 C4 C5 112.707 C4 C5 C6 112.699
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.104 C2 C1 H7 111.207
C2 C1 H8 111.119 C2 C1 H9 111.127
C2 C3 H11 118.943 C3 C2 H10 118.884
C3 C4 H12 109.539 C3 C4 H13 109.611
C4 C3 H11 115.957 C4 C5 H14 108.892
C4 C5 H15 109.259 C5 C4 H12 108.754
C5 C4 H13 109.530 C5 C6 H16 111.378
C5 C6 H17 111.003 C5 C6 H18 111.022
C6 C5 H14 109.890 C6 C5 H15 109.581
H7 C1 H8 108.098 H7 C1 H9 108.112
H8 C1 H9 107.008 H12 C4 H13 106.506
H14 C5 H15 106.314 H16 C6 H17 107.781
H16 C6 H18 107.810 H17 C6 H18 107.682

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