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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

M06-2X/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4247 0.6416 -0.3103   -0.2428 -0.4666 0.6416
C2 0.4247 -0.6416 -0.3103   -0.3707 0.3732 -0.6416
C3 0.4247 1.8790 -0.3369   -0.3970 0.3692 1.8790
C4 -0.4247 -1.8790 -0.3369   -0.2691 -0.4706 -1.8790
C5 0.4339 2.8120 0.6101   0.5379 0.5208 2.8120
C6 -0.4339 -2.8120 0.6101   0.6685 -0.3371 -2.8120
H7 -1.0852 0.6258 -1.1886   -1.0117 -1.2518 0.6258
H8 -1.0711 0.6501 0.5747   0.7294 -0.9724 0.6501
H9 1.0852 -0.6258 -1.1886   -1.3384 0.8939 -0.6258
H10 1.0711 -0.6501 0.5747   0.4069 1.1454 -0.6501
H11 1.0872 1.9845 -1.1974   -1.3474 0.8946 1.9845
H12 -1.0872 -1.9845 -1.1974   -1.0201 -1.2550 -1.9845
H13 1.0778 3.6837 0.5502   0.3817 1.1483 3.6837
H14 -0.2102 2.7364 1.4831   1.4979 0.0154 2.7364
H15 -1.0778 -3.6837 0.5502   0.7062 -0.9827 -3.6837
H16 0.2102 -2.7364 1.4831   1.4346 0.4310 -2.7364
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5389 1.5011 2.5207 2.5089 3.5741 1.0991 1.0959 2.1582 2.1654 2.2082 2.8500 3.5003 2.7660 4.4581 3.8769
C2 1.5389 2.5207 1.5011 3.5741 2.5089 2.1582 2.1654 1.0991 1.0959 2.8500 2.2082 4.4581 3.8769 3.5003 2.7660
C3 1.5011 2.5207 3.8527 1.3294 4.8619 2.1391 2.1398 2.7268 2.7649 1.0911 4.2371 2.1144 2.1097 5.8299 4.9659
C4 2.5207 1.5011 3.8527 4.8619 1.3294 2.7268 2.7649 2.1391 2.1398 4.2371 1.0911 5.8299 4.9659 2.1144 2.1097
C5 2.5089 3.5741 1.3294 4.8619 5.6904 3.2128 2.6344 3.9342 3.5204 2.0925 5.3467 1.0854 1.0875 6.6695 5.6211
C6 3.5741 2.5089 4.8619 1.3294 5.6904 3.9342 3.5204 3.2128 2.6344 5.3467 2.0925 6.6695 5.6211 1.0854 1.0875
H7 1.0991 2.1582 2.1391 2.7268 3.2128 3.9342 1.7635 2.5055 3.0638 2.5623 2.6104 4.1295 3.5154 4.6471 4.4856
H8 1.0959 2.1654 2.1398 2.7649 2.6344 3.5204 1.7635 3.0638 2.5059 3.0951 3.1751 3.7177 2.4330 4.3338 3.7330
H9 2.1582 1.0991 2.7268 2.1391 3.9342 3.2128 2.5055 3.0638 1.7635 2.6104 2.5623 4.6471 4.4856 4.1295 3.5154
H10 2.1654 1.0959 2.7649 2.1398 3.5204 2.6344 3.0638 2.5059 1.7635 3.1751 3.0951 4.3338 3.7330 3.7177 2.4330
H11 2.2082 2.8500 1.0911 4.2371 2.0925 5.3467 2.5623 3.0951 2.6104 3.1751 4.5256 2.4375 3.0714 6.3143 5.4992
H12 2.8500 2.2082 4.2371 1.0911 5.3467 2.0925 2.6104 3.1751 2.5623 3.0951 4.5256 6.3143 5.4992 2.4375 3.0714
H13 3.5003 4.4581 2.1144 5.8299 1.0854 6.6695 4.1295 3.7177 4.6471 4.3338 2.4375 6.3143 1.8511 7.6763 6.5453
H14 2.7660 3.8769 2.1097 4.9659 1.0875 5.6211 3.5154 2.4330 4.4856 3.7330 3.0714 5.4992 1.8511 6.5453 5.4890
H15 4.4581 3.5003 5.8299 2.1144 6.6695 1.0854 4.6471 4.3338 4.1295 3.7177 6.3143 2.4375 7.6763 6.5453 1.8511
H16 3.8769 2.7660 4.9659 2.1097 5.6211 1.0875 4.4856 3.7330 3.5154 2.4330 5.4992 3.0714 6.5453 5.4890 1.8511
Maximum atom distance is 7.6763Å 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 112.023 C1 C3 C5 124.734
C2 C1 C3 112.023 C2 C4 C6 124.734
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.650 C1 C2 H10 109.392
C1 C3 H11 115.934 C2 C1 H7 108.650
C2 C1 H8 109.392 C2 C4 H12 115.934
C3 C1 H7 109.738 C3 C1 H8 109.981
C3 C5 H13 121.896 C3 C5 H14 121.267
C4 C2 H9 109.738 C4 C2 H10 109.981
C4 C6 H15 121.896 C4 C6 H16 121.267
C5 C3 H11 119.321 C6 C4 H12 119.321
H7 C1 H8 106.915 H9 C2 H10 106.915
H13 C5 H14 116.836 H15 C6 H16 116.836

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