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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

B1B95/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0012 0.6731 0.0000   0.6047 0.2957 0.0000
C2 0.0012 -0.6731 0.0000   -0.6047 -0.2957 0.0000
C3 1.1930 1.4872 0.0000   0.8090 1.7264 0.0000
C4 -1.1930 -1.4872 0.0000   -0.8090 -1.7264 0.0000
C5 1.1930 2.8247 0.0000   2.0096 2.3160 0.0000
C6 -1.1930 -2.8247 0.0000   -2.0096 -2.3160 0.0000
H7 0.9540 -1.1999 0.0000   -1.4976 0.3274 0.0000
H8 -0.9540 1.1999 0.0000   1.4976 -0.3274 0.0000
H9 2.1418 0.9544 0.0000   -0.0874 2.3432 0.0000
H10 -2.1418 -0.9544 0.0000   0.0874 -2.3432 0.0000
H11 2.1139 3.3955 0.0000   2.1160 3.3941 0.0000
H12 -2.1139 -3.3955 0.0000   -2.1160 -3.3941 0.0000
H13 -0.2666 -3.3906 0.0000   -2.9259 -1.7339 0.0000
H14 0.2666 3.3906 0.0000   2.9259 1.7339 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3463 1.4453 2.4673 2.4608 3.6953 2.1025 1.0887 2.1613 2.6890 3.4474 4.5844 4.0724 2.7307
C2 1.3463 2.4673 1.4453 3.6953 2.4608 1.0887 2.1025 2.6890 2.1613 4.5844 3.4474 2.7307 4.0724
C3 1.4453 2.4673 3.8132 1.3375 4.9280 2.6977 2.1661 1.0881 4.1330 2.1189 5.8971 5.0915 2.1169
C4 2.4673 1.4453 3.8132 4.9280 1.3375 2.1661 2.6977 4.1330 1.0881 5.8971 2.1189 2.1169 5.0915
C5 2.4608 3.6953 1.3375 4.9280 6.1326 4.0317 2.6925 2.0972 5.0401 1.0834 7.0446 6.3844 1.0856
C6 3.6953 2.4608 4.9280 1.3375 6.1326 2.6925 4.0317 5.0401 2.0972 7.0446 1.0834 1.0856 6.3844
H7 2.1025 1.0887 2.6977 2.1661 4.0317 2.6925 3.0659 2.4601 3.1055 4.7395 3.7725 2.5078 4.6417
H8 1.0887 2.1025 2.1661 2.6977 2.6925 4.0317 3.0659 3.1055 2.4601 3.7725 4.7395 4.6417 2.5078
H9 2.1613 2.6890 1.0881 4.1330 2.0972 5.0401 2.4601 3.1055 4.6896 2.4413 6.0854 4.9679 3.0743
H10 2.6890 2.1613 4.1330 1.0881 5.0401 2.0972 3.1055 2.4601 4.6896 6.0854 2.4413 3.0743 4.9679
H11 3.4474 4.5844 2.1189 5.8971 1.0834 7.0446 4.7395 3.7725 2.4413 6.0854 7.9994 7.1915 1.8472
H12 4.5844 3.4474 5.8971 2.1189 7.0446 1.0834 3.7725 4.7395 6.0854 2.4413 7.9994 1.8472 7.1915
H13 4.0724 2.7307 5.0915 2.1169 6.3844 1.0856 2.5078 4.6417 4.9679 3.0743 7.1915 1.8472 6.8022
H14 2.7307 4.0724 2.1169 5.0915 1.0856 6.3844 4.6417 2.5078 3.0743 4.9679 1.8472 7.1915 6.8022
Maximum atom distance is 7.9994Å 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 124.181 C1 C3 C5 124.281
C2 C1 C3 124.181 C2 C4 C6 124.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 119.038 C1 C3 H9 116.401
C2 C1 H8 119.038 C2 C4 H10 116.401
C3 C1 H8 116.780 C3 C5 H11 121.793
C3 C5 H14 121.422 C4 C2 H7 116.780
C4 C6 H12 121.793 C4 C6 H13 121.422
C5 C3 H9 119.318 C6 C4 H10 119.318
H11 C5 H14 116.785 H12 C6 H13 116.785

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