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Geometry for C6H8 ((E)-hexa-1,3,5-triene) 1Ag CS

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

BLYP/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0015 0.6846 0.0000   0.6158 0.2992 0.0000
C2 0.0015 -0.6846 0.0000   -0.6158 -0.2992 0.0000
C3 1.1950 1.5107 0.0000   0.8327 1.7369 0.0000
C4 -1.1950 -1.5107 0.0000   -0.8327 -1.7369 0.0000
C5 1.1950 2.8704 0.0000   2.0544 2.3338 0.0000
C6 -1.1950 -2.8704 0.0000   -2.0544 -2.3338 0.0000
H7 0.9691 -1.2125 0.0000   -1.5149 0.3384 0.0000
H8 -0.9691 1.2125 0.0000   1.5149 -0.3384 0.0000
H9 2.1594 0.9786 0.0000   -0.0688 2.3698 0.0000
H10 -2.1594 -0.9786 0.0000   0.0688 -2.3698 0.0000
H11 2.1302 3.4429 0.0000   2.1582 3.4254 0.0000
H12 -2.1302 -3.4429 0.0000   -2.1582 -3.4254 0.0000
H13 -0.2580 -3.4440 0.0000   -2.9811 -1.7438 0.0000
H14 0.2580 3.4440 0.0000   2.9811 1.7438 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3693 1.4540 2.4988 2.4918 3.7500 2.1310 1.1022 2.1809 2.7245 3.4860 4.6441 4.1366 2.7715
C2 1.3693 2.4988 1.4540 3.7500 2.4918 1.1022 2.1310 2.7245 2.1809 4.6441 3.4860 2.7715 4.1366
C3 1.4540 2.4988 3.8524 1.3597 4.9906 2.7326 2.1845 1.1015 4.1772 2.1466 5.9661 5.1633 2.1483
C4 2.4988 1.4540 3.8524 4.9906 1.3597 2.1845 2.7326 4.1772 1.1015 5.9661 2.1466 2.1483 5.1633
C5 2.4918 3.7500 1.3597 4.9906 6.2185 4.0892 2.7261 2.1235 5.1056 1.0965 7.1354 6.4794 1.0986
C6 3.7500 2.4918 4.9906 1.3597 6.2185 2.7261 4.0892 5.1056 2.1235 7.1354 1.0965 1.0986 6.4794
H7 2.1310 1.1022 2.7326 2.1845 4.0892 2.7261 3.1044 2.4936 3.1372 4.7980 3.8183 2.5466 4.7105
H8 1.1022 2.1310 2.1845 2.7326 2.7261 4.0892 3.1044 3.1372 2.4936 3.8183 4.7980 4.7105 2.5466
H9 2.1809 2.7245 1.1015 4.1772 2.1235 5.1056 2.4936 3.1372 4.7417 2.4644 6.1604 5.0402 3.1134
H10 2.7245 2.1809 4.1772 1.1015 5.1056 2.1235 3.1372 2.4936 4.7417 6.1604 2.4644 3.1134 5.0402
H11 3.4860 4.6441 2.1466 5.9661 1.0965 7.1354 4.7980 3.8183 2.4644 6.1604 8.0971 7.2892 1.8721
H12 4.6441 3.4860 5.9661 2.1466 7.1354 1.0965 3.8183 4.7980 6.1604 2.4644 8.0971 1.8721 7.2892
H13 4.1366 2.7715 5.1633 2.1483 6.4794 1.0986 2.5466 4.7105 5.0402 3.1134 7.2892 1.8721 6.9073
H14 2.7715 4.1366 2.1483 5.1633 1.0986 6.4794 4.7105 2.5466 3.1134 5.0402 1.8721 7.2892 6.9073
Maximum atom distance is 8.0971Å between atoms H11 and H12.
picture of (E)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.495 C1 C3 C5 124.622
C2 C1 C3 124.495 C2 C4 C6 124.622
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 118.743 C1 C3 H9 116.493
C2 C1 H8 118.743 C2 C4 H10 116.493
C3 C1 H8 116.762 C3 C5 H11 121.472
C3 C5 H14 121.473 C4 C2 H7 116.762
C4 C6 H12 121.472 C4 C6 H13 121.473
C5 C3 H9 118.885 C6 C4 H10 118.885
H11 C5 H14 117.055 H12 C6 H13 117.055

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