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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

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 3.1854 0.2141 -0.1586   -3.1865 0.2264 -0.1104
C2 1.8059 -0.3668 -0.2164   -1.8047 -0.3251 -0.2832
C3 0.7407 0.1081 0.4340   -0.7404 0.0167 0.4474
C4 -0.6429 -0.4685 0.3732   0.6456 -0.5301 0.2726
C5 -1.6847 0.5193 -0.1717   1.6821 0.5509 -0.0669
C6 -3.0983 -0.0570 -0.1902   3.0982 -0.0039 -0.2003
H7 3.2231 1.0986 0.4864   -3.2270 0.9657 0.6968
H8 3.9104 -0.5161 0.2260   -3.9077 -0.5688 0.1226
H9 3.5374 0.5077 -1.1569   -3.5416 0.7101 -1.0306
H10 1.6831 -1.2527 -0.8437   -1.6790 -1.0689 -1.0735
H11 0.8617 0.9958 1.0607   -0.8642 0.7623 1.2374
H12 -0.9554 -0.7826 1.3819   0.9612 -1.0361 1.1989
H13 -0.6396 -1.3767 -0.2451   0.6452 -1.2980 -0.5132
H14 -1.3909 0.8231 -1.1852   1.3852 1.0478 -1.0000
H15 -1.6679 1.4343 0.4371   1.6624 1.3272 0.7109
H16 -3.8205 0.6670 -0.5841   3.8166 0.7872 -0.4437
H17 -3.1526 -0.9554 -0.8174   3.1553 -0.7601 -0.9929
H18 -3.4254 -0.3388 0.8182   3.4283 -0.4781 0.7322
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4979 2.5177 3.9249 4.8796 6.2896 1.0954 1.0985 1.0985 2.2086 2.7381 4.5291 4.1435 4.7294 5.0397 7.0334 6.4785 6.7054
C2 1.4979 1.3354 2.5209 3.6016 4.9141 2.1563 2.1556 2.1557 1.0925 2.0926 3.2175 2.6460 3.5460 3.9672 5.7325 5.0294 5.3327
C3 2.5177 1.3354 1.5002 2.5334 3.8929 2.6732 3.2373 3.2422 2.0910 1.0933 2.1375 2.1380 2.7707 2.7496 4.7068 4.2255 4.2076
C4 3.9249 2.5209 1.5002 1.5356 2.5526 4.1731 4.5559 4.5573 2.7397 2.2092 1.1017 1.0987 2.1578 2.1623 3.5076 2.8201 2.8208
C5 4.8796 3.6016 2.5334 1.5356 1.5267 4.9854 5.7039 5.3142 3.8644 2.8687 2.1542 2.1662 1.0980 1.0992 2.1803 2.1786 2.1787
C6 6.2896 4.9141 3.8929 2.5526 1.5267 6.4616 7.0360 6.7295 4.9717 4.2842 2.7550 2.7910 2.1633 2.1595 1.0959 1.0970 1.0970
H7 1.0954 2.1563 2.6732 4.1731 4.9854 6.4616 1.7742 1.7743 3.1096 2.4324 4.6691 4.6457 4.9151 4.9028 7.1375 6.8241 6.8102
H8 1.0985 2.1556 3.2373 4.5559 5.7039 7.0360 1.7742 1.7606 2.5783 3.5039 5.0083 4.6545 5.6470 5.9133 7.8628 7.1531 7.3618
H9 1.0985 2.1557 3.2422 4.5573 5.3142 6.7295 1.7743 1.7606 2.5760 3.5093 5.3194 4.6722 4.9385 5.5222 7.3819 6.8565 7.2869
H10 2.2086 1.0925 2.0910 2.7397 3.8644 4.9717 3.1096 2.5783 2.5760 3.0590 3.4837 2.4017 3.7249 4.4822 5.8346 4.8449 5.4492
H11 2.7381 2.0926 1.0933 2.2092 2.8687 4.2842 2.4324 3.5039 3.5093 3.0590 2.5628 3.0964 3.1856 2.6420 4.9736 4.8424 4.4966
H12 4.5291 3.2175 2.1375 1.1017 2.1542 2.7550 4.6691 5.0083 5.3194 3.4837 2.5628 1.7606 3.0591 2.5130 3.7650 3.1136 2.5721
H13 4.1435 2.6460 2.1380 1.0987 2.1662 2.7910 4.6457 4.6545 4.6722 2.4017 3.0964 1.7606 2.5074 3.0699 3.7960 2.6115 3.1573
H14 4.7294 3.5460 2.7707 2.1578 1.0980 2.1633 4.9151 5.6470 4.9385 3.7249 3.1856 3.0591 2.5074 1.7556 2.5077 2.5302 3.0827
H15 5.0397 3.9672 2.7496 2.1623 1.0992 2.1595 4.9028 5.9133 5.5222 4.4822 2.6420 2.5130 3.0699 1.7556 2.5030 3.0804 2.5255
H16 7.0334 5.7325 4.7068 3.5076 2.1803 1.0959 7.1375 7.8628 7.3819 5.8346 4.9736 3.7650 3.7960 2.5077 2.5030 1.7700 1.7704
H17 6.4785 5.0294 4.2255 2.8201 2.1786 1.0970 6.8241 7.1531 6.8565 4.8449 4.8424 3.1136 2.6115 2.5302 3.0804 1.7700 1.7691
H18 6.7054 5.3327 4.2076 2.8208 2.1787 1.0970 6.8102 7.3618 7.2869 5.4492 4.4966 2.5721 3.1573 3.0827 2.5255 1.7704 1.7691
Maximum atom distance is 7.8628Å 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 125.304 C2 C3 C4 125.402
C3 C4 C5 113.129 C4 C5 C6 112.931
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.119 C2 C1 H7 111.567
C2 C1 H8 111.318 C2 C1 H9 111.328
C2 C3 H11 118.663 C3 C2 H10 118.577
C3 C4 H12 109.521 C3 C4 H13 109.736
C4 C3 H11 115.933 C4 C5 H14 108.905
C4 C5 H15 109.185 C5 C4 H12 108.417
C5 C4 H13 109.515 C5 C6 H16 111.419
C5 C6 H17 111.219 C5 C6 H18 111.217
C6 C5 H14 109.934 C6 C5 H15 109.576
H7 C1 H8 107.935 H7 C1 H9 107.952
H8 C1 H9 106.517 H12 C4 H13 106.287
H14 C5 H15 106.075 H16 C6 H17 107.638
H16 C6 H18 107.673 H17 C6 H18 107.483

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