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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

B3PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4218 0.6454 -0.2951   -0.2268 -0.4621 0.6454
C2 0.4218 -0.6454 -0.2951   -0.3564 0.3714 -0.6454
C3 0.4218 1.8851 -0.3368   -0.3976 0.3650 1.8851
C4 -0.4218 -1.8851 -0.3368   -0.2679 -0.4685 -1.8851
C5 0.4369 2.8361 0.5970   0.5227 0.5235 2.8361
C6 -0.4369 -2.8361 0.5970   0.6570 -0.3399 -2.8361
H7 -1.0891 0.6273 -1.1706   -0.9893 -1.2561 0.6273
H8 -1.0680 0.6588 0.5912   0.7483 -0.9645 0.6588
H9 1.0891 -0.6273 -1.1706   -1.3241 0.8963 -0.6273
H10 1.0680 -0.6588 0.5912   0.4200 1.1462 -0.6588
H11 1.0748 1.9867 -1.2064   -1.3572 0.8766 1.9867
H12 -1.0748 -1.9867 -1.2064   -1.0268 -1.2474 -1.9867
H13 1.0757 3.7117 0.5134   0.3419 1.1419 3.7117
H14 -0.1945 2.7763 1.4819   1.4942 0.0356 2.7763
H15 -1.0757 -3.7117 0.5134   0.6726 -0.9840 -3.7117
H16 0.1945 -2.7763 1.4819   1.4344 0.4200 -2.7763
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5420 1.5000 2.5309 2.5164 3.5940 1.1010 1.0969 2.1608 2.1693 2.2066 2.8609 3.5069 2.7839 4.4794 3.9046
C2 1.5420 2.5309 1.5000 3.5940 2.5164 2.1608 2.1693 1.1010 1.0969 2.8609 2.2066 4.4794 3.9046 3.5069 2.7839
C3 1.5000 2.5309 3.8634 1.3328 4.8886 2.1355 2.1411 2.7300 2.7839 1.0922 4.2410 2.1182 2.1170 5.8557 5.0088
C4 2.5309 1.5000 3.8634 4.8886 1.3328 2.7300 2.7839 2.1355 2.1411 4.2410 1.0922 5.8557 5.0088 2.1182 2.1170
C5 2.5164 3.5940 1.3328 4.8886 5.7390 3.2143 2.6468 3.9427 3.5514 2.0929 5.3662 1.0871 1.0887 6.7207 5.6869
C6 3.5940 2.5164 4.8886 1.3328 5.7390 3.9427 3.5514 3.2143 2.6468 5.3662 2.0929 6.7207 5.6869 1.0871 1.0887
H7 1.1010 2.1608 2.1355 2.7300 3.2143 3.9427 1.7622 2.5137 3.0678 2.5557 2.6142 4.1274 3.5291 4.6543 4.5020
H8 1.0969 2.1693 2.1411 2.7839 2.6468 3.5514 1.7622 3.0678 2.5097 3.0961 3.1984 3.7312 2.4577 4.3712 3.7666
H9 2.1608 1.1010 2.7300 2.1355 3.9427 3.2143 2.5137 3.0678 1.7622 2.6142 2.5557 4.6543 4.5020 4.1274 3.5291
H10 2.1693 1.0969 2.7839 2.1411 3.5514 2.6468 3.0678 2.5097 1.7622 3.1984 3.0961 4.3712 3.7666 3.7312 2.4577
H11 2.2066 2.8609 1.0922 4.2410 2.0929 5.3662 2.5557 3.0961 2.6142 3.1984 4.5175 2.4358 3.0759 6.3288 5.5396
H12 2.8609 2.2066 4.2410 1.0922 5.3662 2.0929 2.6142 3.1984 2.5557 3.0961 4.5175 6.3288 5.5396 2.4358 3.0759
H13 3.5069 4.4794 2.1182 5.8557 1.0871 6.7207 4.1274 3.7312 4.6543 4.3712 2.4358 6.3288 1.8511 7.7288 6.6188
H14 2.7839 3.9046 2.1170 5.0088 1.0887 5.6869 3.5291 2.4577 4.5020 3.7666 3.0759 5.5396 1.8511 6.6188 5.5662
H15 4.4794 3.5069 5.8557 2.1182 6.7207 1.0871 4.6543 4.3712 4.1274 3.7312 6.3288 2.4358 7.7288 6.6188 1.8511
H16 3.9046 2.7839 5.0088 2.1170 5.6869 1.0887 4.5020 3.7666 3.5291 2.4577 5.5396 3.0759 6.6188 5.5662 1.8511
Maximum atom distance is 7.7288Å 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 112.593 C1 C3 C5 125.211
C2 C1 C3 112.593 C2 C4 C6 125.211
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.530 C1 C2 H10 109.420
C1 C3 H11 115.796 C2 C1 H7 108.530
C2 C1 H8 109.420 C2 C4 H12 115.796
C3 C1 H7 109.414 C3 C1 H8 110.099
C3 C5 H13 121.835 C3 C5 H14 121.580
C4 C2 H9 109.414 C4 C2 H10 110.099
C4 C6 H15 121.835 C4 C6 H16 121.580
C5 C3 H11 118.989 C6 C4 H12 118.989
H7 C1 H8 106.594 H9 C2 H10 106.594
H13 C5 H14 116.585 H15 C6 H16 116.585

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