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 ((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

HF/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6634 0.0000   0.5921 -0.2992 0.0000
C2 0.0000 -0.6634 0.0000   -0.5921 0.2992 0.0000
C3 1.2127 1.4802 0.0000   1.8681 0.4146 0.0000
C4 -1.2127 -1.4802 0.0000   -1.8681 -0.4146 0.0000
C5 1.2151 2.8018 0.0000   3.0487 -0.1793 0.0000
C6 -1.2151 -2.8018 0.0000   -3.0487 0.1793 0.0000
H7 0.9352 -1.1961 0.0000   -0.6457 1.3742 0.0000
H8 -0.9352 1.1961 0.0000   0.6457 -1.3742 0.0000
H9 2.1457 0.9451 0.0000   1.8113 1.4887 0.0000
H10 -2.1457 -0.9451 0.0000   -1.8113 -1.4887 0.0000
H11 2.1282 3.3642 0.0000   3.9625 0.3820 0.0000
H12 -2.1282 -3.3642 0.0000   -3.9625 -0.3820 0.0000
H13 -0.3033 -3.3698 0.0000   -3.1443 1.2493 0.0000
H14 0.3033 3.3698 0.0000   3.1443 -1.2493 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3268 1.4621 2.4629 2.4596 3.6721 2.0815 1.0763 2.1641 2.6816 3.4385 4.5553 4.0445 2.7233
C2 1.3268 2.4629 1.4621 3.6721 2.4596 1.0763 2.0815 2.6816 2.1641 4.5553 3.4385 2.7233 4.0445
C3 1.4621 2.4629 3.8271 1.3216 4.9224 2.6907 2.1666 1.0756 4.1425 2.0946 5.8847 5.0814 2.0970
C4 2.4629 1.4621 3.8271 4.9224 1.3216 2.1666 2.6907 4.1425 1.0756 5.8847 2.0946 2.0970 5.0814
C5 2.4596 3.6721 1.3216 4.9224 6.1080 4.0078 2.6837 2.0769 5.0333 1.0724 7.0141 6.3556 1.0743
C6 3.6721 2.4596 4.9224 1.3216 6.1080 2.6837 4.0078 5.0333 2.0769 7.0141 1.0724 1.0743 6.3556
H7 2.0815 1.0763 2.6907 2.1666 4.0078 2.6837 3.0367 2.4597 3.0911 4.7138 3.7530 2.5017 4.6094
H8 1.0763 2.0815 2.1666 2.6907 2.6837 4.0078 3.0367 3.0911 2.4597 3.7530 4.7138 4.6094 2.5017
H9 2.1641 2.6816 1.0756 4.1425 2.0769 5.0333 2.4597 3.0911 4.6892 2.4192 6.0693 4.9614 3.0453
H10 2.6816 2.1641 4.1425 1.0756 5.0333 2.0769 3.0911 2.4597 4.6892 6.0693 2.4192 3.0453 4.9614
H11 3.4385 4.5553 2.0946 5.8847 1.0724 7.0141 4.7138 3.7530 2.4192 6.0693 7.9617 7.1595 1.8250
H12 4.5553 3.4385 5.8847 2.0946 7.0141 1.0724 3.7530 4.7138 6.0693 2.4192 7.9617 1.8250 7.1595
H13 4.0445 2.7233 5.0814 2.0970 6.3556 1.0743 2.5017 4.6094 4.9614 3.0453 7.1595 1.8250 6.7668
H14 2.7233 4.0445 2.0970 5.0814 1.0743 6.3556 4.6094 2.5017 3.0453 4.9614 1.8250 7.1595 6.7668
Maximum atom distance is 7.9617Å 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 123.963 C1 C3 C5 124.071
C2 C1 C3 123.963 C2 C4 C6 124.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 119.669 C1 C3 H9 116.199
C2 C1 H8 119.669 C2 C4 H10 116.199
C3 C1 H8 116.368 C3 C5 H11 121.736
C3 C5 H14 121.808 C4 C2 H7 116.368
C4 C6 H12 121.736 C4 C6 H13 121.808
C5 C3 H9 119.730 C6 C4 H10 119.730
H11 C5 H14 116.456 H12 C6 H13 116.456

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