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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

B3LYP/CEP-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4291 0.6521 -0.2799   -0.2100 -0.4674 0.6521
C2 0.4291 -0.6521 -0.2799   -0.3431 0.3805 -0.6521
C3 0.4291 1.9034 -0.3609   -0.4231 0.3680 1.9034
C4 -0.4291 -1.9034 -0.3609   -0.2900 -0.4799 -1.9034
C5 0.4745 2.8652 0.6024   0.5215 0.5622 2.8652
C6 -0.4745 -2.8652 0.6024   0.6687 -0.3753 -2.8652
H7 -1.1134 0.6177 -1.1507   -0.9640 -1.2784 0.6177
H8 -1.0592 0.6822 0.6249   0.7817 -0.9494 0.6822
H9 1.1134 -0.6177 -1.1507   -1.3095 0.9214 -0.6177
H10 1.0592 -0.6822 0.6249   0.4530 1.1433 -0.6822
H11 1.0576 2.0141 -1.2551   -1.4040 0.8501 2.0141
H12 -1.0576 -2.0141 -1.2551   -1.0759 -1.2396 -2.0141
H13 1.1180 3.7476 0.4989   0.3194 1.1818 3.7476
H14 -0.1328 2.7951 1.5124   1.5147 0.1034 2.7951
H15 -1.1180 -3.7476 0.4989   0.6663 -1.0270 -3.7476
H16 0.1328 -2.7951 1.5124   1.4735 0.3658 -2.7951
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5613 1.5195 2.5567 2.5481 3.6266 1.1080 1.1030 2.1795 2.1942 2.2398 2.9077 3.5471 2.8094 4.5208 3.9257
C2 1.5613 2.5567 1.5195 3.6266 2.5481 2.1795 2.1942 1.1080 1.1030 2.9077 2.2398 4.5208 3.9257 3.5471 2.8094
C3 1.5195 2.5567 3.9023 1.3621 4.9481 2.1578 2.1629 2.7291 2.8380 1.0986 4.2845 2.1482 2.1495 5.9216 5.0668
C4 2.5567 1.5195 3.9023 4.9481 1.3621 2.7291 2.8380 2.1578 2.1629 4.2845 1.0986 5.9216 5.0668 2.1482 2.1495
C5 2.5481 3.6266 1.3621 4.9481 5.8085 3.2628 2.6680 3.9513 3.5954 2.1249 5.4411 1.0969 1.0963 6.8026 5.7432
C6 3.6266 2.5481 4.9481 1.3621 5.8085 3.9513 3.5954 3.2628 2.6680 5.4411 2.1249 6.8026 5.7432 1.0969 1.0963
H7 1.1080 2.1795 2.1578 2.7291 3.2628 3.9513 1.7776 2.5465 3.0924 2.5834 2.6345 4.1828 3.5769 4.6666 4.5047
H8 1.1030 2.1942 2.1629 2.8380 2.6680 3.5954 1.7776 3.0924 2.5198 3.1288 3.2871 3.7619 2.4718 4.4320 3.7816
H9 2.1795 1.1080 2.7291 2.1578 3.9513 3.2628 2.5465 3.0924 1.7776 2.6345 2.5834 4.6666 4.5047 4.1828 3.5769
H10 2.1942 1.1030 2.8380 2.1629 3.5954 2.6680 3.0924 2.5198 1.7776 3.2871 3.1288 4.4320 3.7816 3.7619 2.4718
H11 2.2398 2.9077 1.0986 4.2845 2.1249 5.4411 2.5834 3.1288 2.6345 3.2871 4.5498 2.4668 3.1123 6.4036 5.6252
H12 2.9077 2.2398 4.2845 1.0986 5.4411 2.1249 2.6345 3.2871 2.5834 3.1288 4.5498 6.4036 5.6252 2.4668 3.1123
H13 3.5471 4.5208 2.1482 5.9216 1.0969 6.8026 4.1828 3.7619 4.6666 4.4320 2.4668 6.4036 1.8706 7.8215 6.6936
H14 2.8094 3.9257 2.1495 5.0668 1.0963 5.7432 3.5769 2.4718 4.5047 3.7816 3.1123 5.6252 1.8706 6.6936 5.5964
H15 4.5208 3.5471 5.9216 2.1482 6.8026 1.0969 4.6666 4.4320 4.1828 3.7619 6.4036 2.4668 7.8215 6.6936 1.8706
H16 3.9257 2.8094 5.0668 2.1495 5.7432 1.0963 4.5047 3.7816 3.5769 2.4718 5.6252 3.1123 6.6936 5.5964 1.8706
Maximum atom distance is 7.8215Å 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 112.170 C1 C3 C5 124.238
C2 C1 C3 112.170 C2 C4 C6 124.238
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.275 C1 C2 H10 109.685
C1 C3 H11 116.714 C2 C1 H7 108.275
C2 C1 H8 109.685 C2 C4 H12 116.714
C3 C1 H7 109.419 C3 C1 H8 110.114
C3 C5 H13 121.385 C3 C5 H14 121.562
C4 C2 H9 109.419 C4 C2 H10 110.114
C4 C6 H15 121.385 C4 C6 H16 121.562
C5 C3 H11 119.042 C6 C4 H12 119.042
H7 C1 H8 107.026 H9 C2 H10 107.026
H13 C5 H14 117.053 H15 C6 H16 117.053

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