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Geometry for C6H10 (1,5-Hexadiene) 1Ag C2

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N

MP2/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4279 0.6516 -0.3143   -0.3861 0.3644 0.6516
C2 0.4279 -0.6516 -0.3143   -0.2323 -0.4774 -0.6516
C3 0.4279 1.9034 -0.3496   -0.2670 -0.4837 1.9034
C4 -0.4279 -1.9034 -0.3496   -0.4208 0.3581 -1.9034
C5 0.4576 2.8442 0.6223   0.6944 -0.3384 2.8442
C6 -0.4576 -2.8442 0.6223   0.5299 0.5620 -2.8442
H7 -1.1099 0.6336 -1.1823   -1.3625 0.8794 0.6336
H8 -1.0594 0.6618 0.5895   0.3895 1.1481 0.6618
H9 1.1099 -0.6336 -1.1823   -0.9636 -1.3043 -0.6336
H10 1.0594 -0.6618 0.5895   0.7702 -0.9362 -0.6618
H11 1.0701 2.0207 -1.2287   -1.0164 -1.2735 2.0207
H12 -1.0701 -2.0207 -1.2287   -1.4010 0.8319 -2.0207
H13 1.0993 3.7219 0.5567   0.7452 -0.9813 3.7219
H14 -0.1656 2.7634 1.5145   1.4601 0.4350 2.7634
H15 -1.0993 -3.7219 0.5567   0.3501 1.1814 -3.7219
H16 0.1656 -2.7634 1.5145   1.5196 0.1093 -2.7634
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5590 1.5168 2.5552 2.5434 3.6191 1.1041 1.1026 2.1840 2.1803 2.2259 2.8964 3.5380 2.8060 4.5096 3.9191
C2 1.5590 2.5552 1.5168 3.6191 2.5434 2.1840 2.1803 1.1041 1.1026 2.8964 2.2259 4.5096 3.9191 3.5380 2.8060
C3 1.5168 2.5552 3.9017 1.3530 4.9262 2.1612 2.1530 2.7558 2.8037 1.0950 4.2913 2.1399 2.1370 5.8989 5.0322
C4 2.5552 1.5168 3.9017 4.9262 1.3530 2.7558 2.8037 2.1612 2.1530 4.2913 1.0950 5.8989 5.0322 2.1399 2.1370
C5 2.5434 3.6191 1.3530 4.9262 5.7615 3.2559 2.6580 3.9720 3.5574 2.1165 5.4246 1.0892 1.0913 6.7484 5.6856
C6 3.6191 2.5434 4.9262 1.3530 5.7615 3.9720 3.5574 3.2559 2.6580 5.4246 2.1165 6.7484 5.6856 1.0892 1.0913
H7 1.1041 2.1840 2.1612 2.7558 3.2559 3.9720 1.7727 2.5561 3.0860 2.5843 2.6550 4.1764 3.5638 4.6898 4.5210
H8 1.1026 2.1803 2.1530 2.8037 2.6580 3.5574 1.7727 3.0860 2.4983 3.1124 3.2406 3.7450 2.4641 4.3840 3.7535
H9 2.1840 1.1041 2.7558 2.1612 3.9720 3.2559 2.5561 3.0860 1.7727 2.6550 2.5843 4.6898 4.5210 4.1764 3.5638
H10 2.1803 1.1026 2.8037 2.1530 3.5574 2.6580 3.0860 2.4983 1.7727 3.2406 3.1124 4.3840 3.7535 3.7450 2.4641
H11 2.2259 2.8964 1.0950 4.2913 2.1165 5.4246 2.5843 3.1124 2.6550 3.2406 4.5731 2.4663 3.0990 6.3930 5.5885
H12 2.8964 2.2259 4.2913 1.0950 5.4246 2.1165 2.6550 3.2406 2.5843 3.1124 4.5731 6.3930 5.5885 2.4663 3.0990
H13 3.5380 4.5096 2.1399 5.8989 1.0892 6.7484 4.1764 3.7450 4.6898 4.3840 2.4663 6.3930 1.8536 7.7616 6.6218
H14 2.8060 3.9191 2.1370 5.0322 1.0913 5.6856 3.5638 2.4641 4.5210 3.7535 3.0990 5.5885 1.8536 6.6218 5.5368
H15 4.5096 3.5380 5.8989 2.1399 6.7484 1.0892 4.6898 4.3840 4.1764 3.7450 6.3930 2.4663 7.7616 6.6218 1.8536
H16 3.9191 2.8060 5.0322 2.1370 5.6856 1.0913 4.5210 3.7535 3.5638 2.4641 5.5885 3.0990 6.6218 5.5368 1.8536
Maximum atom distance is 7.7616Å between atoms H13 and H15.
picture of 1,5-Hexadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.342 C1 C3 C5 124.719
C2 C1 C3 112.342 C2 C4 C6 124.719
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.995 C1 C2 H10 108.794
C1 C3 H11 115.978 C2 C1 H7 108.995
C2 C1 H8 108.794 C2 C4 H12 115.978
C3 C1 H7 110.102 C3 C1 H8 109.546
C3 C5 H13 122.006 C3 C5 H14 121.554
C4 C2 H9 110.102 C4 C2 H10 109.546
C4 C6 H15 122.006 C4 C6 H16 121.554
C5 C3 H11 119.294 C6 C4 H12 119.294
H7 C1 H8 106.904 H9 C2 H10 106.904
H13 C5 H14 116.440 H15 C6 H16 116.440

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