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Geometry for C6H10 (2,4-Hexadiene, (Z,Z)-) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.9012 2.6053 0.0000   2.1927 -1.6708 0.0000
C2 -1.0810 1.5297 0.0000   1.7470 -0.6756 0.0000
H3 0.9733 1.2139 0.0000   -0.1386 -1.5497 0.0000
C4 0.0000 0.7264 0.0000   0.4021 -0.6049 0.0000
H5 -0.9733 -1.2139 0.0000   0.1386 1.5498 0.0000
C6 0.0000 -0.7264 0.0000   -0.4021 0.6049 0.0000
H7 0.9012 -2.6053 0.0000   -2.1927 1.6708 0.0000
C8 1.0810 -1.5297 0.0000   -1.7470 0.6756 0.0000
H9 2.6731 -0.0501 0.0000   -2.2539 -1.4380 0.0000
H10 3.0398 -1.5419 0.8797   -3.3851 -0.3985 0.8797
H11 3.0398 -1.5419 -0.8797   -3.3851 -0.3985 -0.8797
C12 2.5242 -1.1328 0.0000   -2.7293 -0.4539 0.0000
H13 -2.6731 0.0501 0.0000   2.2539 1.4380 0.0000
H14 -3.0398 1.5419 0.8796   3.3851 0.3985 0.8796
H15 -3.0398 1.5419 -0.8796   3.3851 0.3985 -0.8796
C16 -2.5242 1.1328 0.0000   2.7293 0.4538 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0904 2.3344 2.0838 3.8199 3.4514 5.5134 4.5855 4.4527 5.7883 5.7883 5.0702 3.1094 2.5452 2.5452 2.1914
C2 1.0904 2.0784 1.3468 2.7458 2.5017 4.5855 3.7463 4.0730 5.2144 5.2144 4.4818 2.1735 2.1473 2.1473 1.4968
H3 2.3344 2.0784 1.0886 3.1119 2.1707 3.8199 2.7458 2.1182 3.5551 3.5551 2.8129 3.8276 4.1214 4.1214 3.4985
C4 2.0838 1.3468 1.0886 2.1707 1.4527 3.4514 2.5017 2.7836 3.8935 3.8935 3.1350 2.7573 3.2679 3.2679 2.5567
H5 3.8199 2.7458 3.1119 2.1707 1.0886 2.3344 2.0784 3.8276 4.1214 4.1214 3.4985 2.1183 3.5551 3.5551 2.8129
C6 3.4514 2.5017 2.1707 1.4527 1.0886 2.0838 1.3468 2.7573 3.2679 3.2679 2.5567 2.7836 3.8935 3.8935 3.1350
H7 5.5134 4.5855 3.8199 3.4514 2.3344 2.0838 1.0904 3.1094 2.5452 2.5452 2.1914 4.4527 5.7883 5.7883 5.0702
C8 4.5855 3.7463 2.7458 2.5017 2.0784 1.3468 1.0904 2.1735 2.1473 2.1473 1.4968 4.0730 5.2144 5.2144 4.4818
H9 4.4527 4.0730 2.1182 2.7836 3.8276 2.7573 3.1094 2.1735 1.7702 1.7702 1.0929 5.3471 5.9954 5.9954 5.3302
H10 5.7883 5.2144 3.5551 3.8935 4.1214 3.2679 2.5452 2.1473 1.7702 1.7593 1.0986 5.9954 6.8170 7.0403 6.2359
H11 5.7883 5.2144 3.5551 3.8935 4.1214 3.2679 2.5452 2.1473 1.7702 1.7593 1.0986 5.9954 7.0403 6.8170 6.2359
C12 5.0702 4.4818 2.8129 3.1350 3.4985 2.5567 2.1914 1.4968 1.0929 1.0986 1.0986 5.3302 6.2359 6.2359 5.5335
H13 3.1094 2.1735 3.8276 2.7573 2.1183 2.7836 4.4527 4.0730 5.3471 5.9954 5.9954 5.3302 1.7702 1.7702 1.0929
H14 2.5452 2.1473 4.1214 3.2679 3.5551 3.8935 5.7883 5.2144 5.9954 6.8170 7.0403 6.2359 1.7702 1.7593 1.0986
H15 2.5452 2.1473 4.1214 3.2679 3.5551 3.8935 5.7883 5.2144 5.9954 7.0403 6.8170 6.2359 1.7702 1.7593 1.0986
C16 2.1914 1.4968 3.4985 2.5567 2.8129 3.1350 5.0702 4.4818 5.3302 6.2359 6.2359 5.5335 1.0929 1.0986 1.0986
Maximum atom distance is 7.0403Å between atoms H10 and H15.
picture of 2,4-Hexadiene, (Z,Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C6 126.619 C4 C2 C16 128.003
C4 C6 C8 126.619 C6 C8 C12 128.003
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.129 H1 C2 C16 114.868
C2 C4 H3 116.774 C2 C16 H13 113.207
C2 C16 H14 110.715 C2 C16 H15 110.715
H3 C4 C6 116.607 C4 C6 H5 116.607
H5 C6 C8 116.774 C6 C8 H7 117.129
H7 C8 C12 114.868 C8 C12 H9 113.207
C8 C12 H10 110.715 C8 C12 H11 110.715
H9 C12 H10 107.758 H9 C12 H11 107.758
H10 C12 H11 106.392 H13 C16 H14 107.758
H13 C16 H15 107.758 H14 C16 H15 106.392

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