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 C6H8 ((Z)-hexa-1,3,5-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N

PBEPBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6837 0.7580   0.7580 0.0000 0.6837
C2 0.0000 -0.6837 0.7580   0.7580 0.0000 -0.6837
C3 0.0000 1.5556 -0.3996   -0.3996 0.0000 1.5556
C4 0.0000 -1.5556 -0.3996   -0.3996 0.0000 -1.5556
C5 0.0000 2.9064 -0.3204   -0.3204 0.0000 2.9064
C6 0.0000 -2.9064 -0.3204   -0.3204 0.0000 -2.9064
H7 0.0000 1.1915 1.7309   1.7309 0.0000 1.1915
H8 0.0000 -1.1915 1.7309   1.7309 0.0000 -1.1915
H9 0.0000 1.0895 -1.3923   -1.3923 0.0000 1.0895
H10 0.0000 -1.0895 -1.3923   -1.3923 0.0000 -1.0895
H11 0.0000 3.4194 0.6473   0.6473 0.0000 3.4194
H12 0.0000 -3.4194 0.6473   0.6473 0.0000 -3.4194
H13 0.0000 3.5359 -1.2135   -1.2135 0.0000 3.5359
H14 0.0000 -3.5359 -1.2135   -1.2135 0.0000 -3.5359
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3674 1.4492 2.5208 2.4705 3.7486 1.0975 2.1126 2.1882 2.7871 2.7379 4.1045 3.4672 4.6574
C2 1.3674 2.5208 1.4492 3.7486 2.4705 2.1126 1.0975 2.7871 2.1882 4.1045 2.7379 4.6574 3.4672
C3 1.4492 2.5208 3.1112 1.3531 4.4627 2.1614 3.4764 1.0966 2.8252 2.1377 5.0839 2.1410 5.1561
C4 2.5208 1.4492 3.1112 4.4627 1.3531 3.4764 2.1614 2.8252 1.0966 5.0839 2.1377 5.1561 2.1410
C5 2.4705 3.7486 1.3531 4.4627 5.8128 2.6737 4.5826 2.1096 4.1372 1.0952 6.3994 1.0926 6.5039
C6 3.7486 2.4705 4.4627 1.3531 5.8128 4.5826 2.6737 4.1372 2.1096 6.3994 1.0952 6.5039 1.0926
H7 1.0975 2.1126 2.1614 3.4764 2.6737 4.5826 2.3830 3.1248 3.8674 2.4774 4.7365 3.7637 5.5693
H8 2.1126 1.0975 3.4764 2.1614 4.5826 2.6737 2.3830 3.8674 3.1248 4.7365 2.4774 5.5693 3.7637
H9 2.1882 2.7871 1.0966 2.8252 2.1096 4.1372 3.1248 3.8674 2.1790 3.0965 4.9487 2.4529 4.6288
H10 2.7871 2.1882 2.8252 1.0966 4.1372 2.1096 3.8674 3.1248 2.1790 4.9487 3.0965 4.6288 2.4529
H11 2.7379 4.1045 2.1377 5.0839 1.0952 6.3994 2.4774 4.7365 3.0965 4.9487 6.8387 1.8644 7.1998
H12 4.1045 2.7379 5.0839 2.1377 6.3994 1.0952 4.7365 2.4774 4.9487 3.0965 6.8387 7.1998 1.8644
H13 3.4672 4.6574 2.1410 5.1561 1.0926 6.5039 3.7637 5.5693 2.4529 4.6288 1.8644 7.1998 7.0717
H14 4.6574 3.4672 5.1561 2.1410 6.5039 1.0926 5.5693 3.7637 4.6288 2.4529 7.1998 1.8644 7.0717
Maximum atom distance is 7.1998Å between atoms H11 and H14.
picture of (Z)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 126.987 C1 C3 C5 123.629
C2 C1 C3 126.987 C2 C4 C6 123.629
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.562 C1 C3 H9 117.860
C2 C1 H7 117.562 C2 C4 H10 117.860
C3 C1 H7 115.450 C3 C5 H11 121.286
C3 C5 H13 121.816 C4 C2 H8 115.450
C4 C6 H12 121.286 C4 C6 H14 121.816
C5 C3 H9 118.511 C6 C4 H10 118.511
H11 C5 H13 116.899 H12 C6 H14 116.899

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