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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

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.9362 -2.6079 0.0000   -2.2249 1.6516 0.0000
C2 1.0997 -1.5382 0.0000   -1.7680 0.6706 0.0000
H3 -0.9621 -1.2287 0.0000   0.1196 1.5560 0.0000
C4 0.0000 -0.7418 0.0000   -0.4112 0.6174 0.0000
H5 0.9621 1.2287 0.0000   -0.1196 -1.5559 0.0000
C6 0.0000 0.7418 0.0000   0.4112 -0.6174 0.0000
H7 -0.9361 2.6079 0.0000   2.2248 -1.6516 0.0000
C8 -1.0997 1.5382 0.0000   1.7680 -0.6706 0.0000
H9 -2.6892 0.0345 0.0000   2.2573 1.4620 0.0000
H10 -3.0704 1.5127 0.8786   3.3940 0.4431 0.8786
H11 -3.0704 1.5127 -0.8786   3.3940 0.4431 -0.8786
C12 -2.5599 1.1125 0.0000   2.7473 0.4931 0.0000
H13 2.6891 -0.0345 0.0000   -2.2572 -1.4620 0.0000
H14 3.0704 -1.5126 0.8786   -3.3939 -0.4431 0.8786
H15 3.0704 -1.5126 -0.8786   -3.3939 -0.4431 -0.8786
C16 2.5599 -1.1125 0.0000   -2.7473 -0.4932 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0821 2.3464 2.0878 3.8367 3.4781 5.5417 4.6190 4.4862 5.8141 5.8141 5.1053 3.1138 2.5547 2.5547 2.2075
C2 1.0821 2.0849 1.3578 2.7703 2.5314 4.6190 3.7818 4.1023 5.2411 5.2411 4.5188 2.1880 2.1578 2.1578 1.5210
H3 2.3464 2.0849 1.0783 3.1211 2.1928 3.8367 2.7704 2.1398 3.5682 3.5682 2.8345 3.8415 4.1368 4.1368 3.5239
C4 2.0878 1.3578 1.0783 2.1928 1.4836 3.4781 2.5314 2.7990 3.9092 3.9092 3.1609 2.7806 3.2853 3.2853 2.5866
H5 3.8367 2.7703 3.1211 2.1928 1.0783 2.3464 2.0849 3.8415 4.1368 4.1368 3.5239 2.1397 3.5681 3.5681 2.8344
C6 3.4781 2.5314 2.1928 1.4836 1.0783 2.0878 1.3578 2.7806 3.2853 3.2853 2.5866 2.7989 3.9091 3.9091 3.1609
H7 5.5417 4.6190 3.8367 3.4781 2.3464 2.0878 1.0821 3.1138 2.5547 2.5547 2.2075 4.4860 5.8140 5.8140 5.1052
C8 4.6190 3.7818 2.7704 2.5314 2.0849 1.3578 1.0821 2.1880 2.1578 2.1578 1.5210 4.1023 5.2411 5.2411 4.5187
H9 4.4862 4.1023 2.1398 2.7990 3.8415 2.7806 3.1138 2.1880 1.7613 1.7613 1.0857 5.3787 6.0281 6.0281 5.3729
H10 5.8141 5.2411 3.5682 3.9092 4.1368 3.2853 2.5547 2.1578 1.7613 1.7572 1.0921 6.0280 6.8455 7.0674 6.2740
H11 5.8141 5.2411 3.5682 3.9092 4.1368 3.2853 2.5547 2.1578 1.7613 1.7572 1.0921 6.0280 7.0674 6.8455 6.2740
C12 5.1053 4.5188 2.8345 3.1609 3.5239 2.5866 2.2075 1.5210 1.0857 1.0921 1.0921 5.3729 6.2740 6.2740 5.5824
H13 3.1138 2.1880 3.8415 2.7806 2.1397 2.7989 4.4860 4.1023 5.3787 6.0280 6.0280 5.3729 1.7613 1.7613 1.0857
H14 2.5547 2.1578 4.1368 3.2853 3.5681 3.9091 5.8140 5.2411 6.0281 6.8455 7.0674 6.2740 1.7613 1.7572 1.0921
H15 2.5547 2.1578 4.1368 3.2853 3.5681 3.9091 5.8140 5.2411 6.0281 7.0674 6.8455 6.2740 1.7613 1.7572 1.0921
C16 2.2075 1.5210 3.5239 2.5866 2.8344 3.1609 5.1052 4.5187 5.3729 6.2740 6.2740 5.5824 1.0857 1.0921 1.0921
Maximum atom distance is 7.0674Å 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 125.912 C4 C2 C16 127.832
C4 C6 C8 125.913 C6 C8 C12 127.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.219 H1 C2 C16 114.949
C2 C4 H3 117.243 C2 C16 H13 113.091
C2 C16 H14 110.254 C2 C16 H15 110.254
H3 C4 C6 116.846 C4 C6 H5 116.845
H5 C6 C8 117.242 C6 C8 H7 117.219
H7 C8 C12 114.948 C8 C12 H9 113.091
C8 C12 H10 110.254 C8 C12 H11 110.254
H9 C12 H10 107.949 H9 C12 H11 107.949
H10 C12 H11 107.128 H13 C16 H14 107.949
H13 C16 H15 107.949 H14 C16 H15 107.128

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