return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H10 (1,3-Hexadiene, (E)-) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ INChIKey=AHAREKHAZNPPMI-AATRIKPKSA-N

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.1275 3.9525 0.0000   3.9506 0.1763 0.0000
H2 1.3590 2.8786 0.0000   2.7658 1.5760 0.0000
C3 0.2847 2.9593 0.0000   2.9287 0.5111 0.0000
H4 -1.5636 2.0157 0.0000   2.1298 -1.4043 0.0000
C5 -0.4921 1.8894 0.0000   1.9217 -0.3456 0.0000
H6 1.0706 0.3860 0.0000   0.3027 1.0971 0.0000
C7 0.0000 0.5078 0.0000   0.5063 0.0390 0.0000
H8 -1.8634 -0.3827 0.0000   -0.2385 -1.8873 0.0000
C9 -0.7956 -0.5501 0.0000   -0.4874 -0.8355 0.0000
H10 -0.8434 -2.4776 0.8662   -2.4055 -1.0311 0.8662
H11 -0.8434 -2.4776 -0.8662   -2.4055 -1.0311 -0.8662
C12 -0.3877 -1.9994 0.0000   -1.9638 -0.5401 0.0000
H13 1.2942 -3.3482 0.0000   -3.4377 1.0334 0.0000
H14 1.5936 -1.8602 -0.8791   -1.9770 1.4461 -0.8791
H15 1.5936 -1.8602 0.8791   -1.9770 1.4461 0.8791
C16 1.1125 -2.2782 0.0000   -2.3568 0.9343 0.0000
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 C7 H8 C9 H10 H11 C12 H13 H14 H15 C16
H1 1.8338 1.0753 2.4112 2.0950 3.7624 3.4470 4.6699 4.5519 6.5276 6.5276 5.9576 7.4379 6.1255 6.1255 6.3528
H2 1.8338 1.0773 3.0474 2.0988 2.5092 2.7327 4.5848 4.0495 5.8557 5.8557 5.1813 6.2272 4.8253 4.8253 5.1626
C3 1.0753 1.0773 2.0753 1.3221 2.6907 2.4680 3.9729 3.6719 5.6199 5.6199 5.0041 6.3878 5.0708 5.0708 5.3025
H4 2.4112 3.0474 2.0753 1.0789 3.0976 2.1722 2.4171 2.6782 4.6323 4.6323 4.1838 6.0778 5.0757 5.0757 5.0595
C5 2.0950 2.0988 1.3221 1.0789 2.1685 1.4666 2.6539 2.4583 4.4659 4.4659 3.8903 5.5339 4.3798 4.3798 4.4658
H6 3.7624 2.5092 2.6907 3.0976 2.1685 1.0775 3.0330 2.0878 3.5516 3.5516 2.7959 3.7409 2.4681 2.4681 2.6645
C7 3.4470 2.7327 2.4680 2.1722 1.4666 1.0775 2.0653 1.3237 3.2209 3.2209 2.5371 4.0675 2.9866 2.9866 2.9999
H8 4.6699 4.5848 3.9729 2.4171 2.6539 3.0330 2.0653 1.0808 2.4858 2.4858 2.1889 4.3319 3.8609 3.8609 3.5282
C9 4.5519 4.0495 3.6719 2.6782 2.4583 2.0878 1.3237 1.0808 2.1137 2.1137 1.5057 3.4925 2.8631 2.8631 2.5743
H10 6.5276 5.8557 5.6199 4.6323 4.4659 3.5516 3.2209 2.4858 2.1137 1.7323 1.0893 2.4653 3.0604 2.5140 2.1484
H11 6.5276 5.8557 5.6199 4.6323 4.4659 3.5516 3.2209 2.4858 2.1137 1.7323 1.0893 2.4653 2.5140 3.0604 2.1484
C12 5.9576 5.1813 5.0041 4.1838 3.8903 2.7959 2.5371 2.1889 1.5057 1.0893 1.0893 2.1560 2.1720 2.1720 1.5258
H13 7.4379 6.2272 6.3878 6.0778 5.5339 3.7409 4.0675 4.3319 3.4925 2.4653 2.4653 2.1560 1.7541 1.7541 1.0854
H14 6.1255 4.8253 5.0708 5.0757 4.3798 2.4681 2.9866 3.8609 2.8631 3.0604 2.5140 2.1720 1.7541 1.7582 1.0858
H15 6.1255 4.8253 5.0708 5.0757 4.3798 2.4681 2.9866 3.8609 2.8631 2.5140 3.0604 2.1720 1.7541 1.7582 1.0858
C16 6.3528 5.1626 5.3025 5.0595 4.4658 2.6645 2.9999 3.5282 2.5743 2.1484 2.1484 1.5258 1.0854 1.0858 1.0858
Maximum atom distance is 7.4379Å between atoms H1 and H13.
picture of 1,3-Hexadiene, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 C7 124.412 C5 C7 C9 123.448
C7 C9 C12 127.334 C9 C12 C16 116.245
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 116.837 H1 C3 C5 121.478
H2 C3 C5 121.684 C3 C5 H4 119.263
H4 C5 C7 116.325 C5 C7 H6 116.097
H6 C7 C9 120.454 C7 C9 H8 118.039
H8 C9 C12 114.627 C9 C12 H10 108.011
C9 C12 H11 108.011 H10 C12 H11 105.342
H10 C12 C16 109.337 H11 C12 C16 109.337
C12 C16 H13 110.165 C12 C16 H14 111.428
C12 C16 H15 111.428 H13 C16 H14 107.778
H13 C16 H15 107.778 H14 C16 H15 108.116

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