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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

HF/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6627 0.0000   0.5911 -0.2995 0.0000
C2 0.0000 -0.6627 0.0000   -0.5911 0.2995 0.0000
C3 1.2115 1.4776 0.0000   1.8656 0.4129 0.0000
C4 -1.2115 -1.4776 0.0000   -1.8656 -0.4129 0.0000
C5 1.2168 2.7980 0.0000   3.0458 -0.1791 0.0000
C6 -1.2168 -2.7980 0.0000   -3.0458 0.1791 0.0000
H7 0.9377 -1.1920 0.0000   -0.6396 1.3752 0.0000
H8 -0.9377 1.1920 0.0000   0.6396 -1.3752 0.0000
H9 2.1471 0.9457 0.0000   1.8140 1.4879 0.0000
H10 -2.1471 -0.9457 0.0000   -1.8140 -1.4879 0.0000
H11 2.1345 3.3539 0.0000   3.9565 0.3883 0.0000
H12 -2.1345 -3.3539 0.0000   -3.9565 -0.3883 0.0000
H13 -0.3039 -3.3654 0.0000   -3.1394 1.2499 0.0000
H14 0.3039 3.3654 0.0000   3.1394 -1.2499 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3253 1.4601 2.4594 2.4577 3.6683 2.0782 1.0768 2.1657 2.6827 3.4349 4.5484 4.0395 2.7197
C2 1.3253 2.4594 1.4601 3.6683 2.4577 1.0768 2.0782 2.6827 2.1657 4.5484 3.4349 2.7197 4.0395
C3 1.4601 2.4594 3.8215 1.3204 4.9170 2.6837 2.1680 1.0763 4.1415 2.0910 5.8770 5.0745 2.0946
C4 2.4594 1.4601 3.8215 4.9170 1.3204 2.1680 2.6837 4.1415 1.0763 5.8770 2.0910 2.0946 5.0745
C5 2.4577 3.6683 1.3204 4.9170 6.1022 3.9997 2.6871 2.0728 5.0330 1.0729 7.0054 6.3482 1.0748
C6 3.6683 2.4577 4.9170 1.3204 6.1022 2.6871 3.9997 5.0330 2.0728 7.0054 1.0729 1.0748 6.3482
H7 2.0782 1.0768 2.6837 2.1680 3.9997 2.6871 3.0332 2.4561 3.0946 4.7008 3.7565 2.5030 4.6012
H8 1.0768 2.0782 2.1680 2.6837 2.6871 3.9997 3.0332 3.0946 2.4561 3.7565 4.7008 4.6012 2.5030
H9 2.1657 2.6827 1.0763 4.1415 2.0728 5.0330 2.4561 3.0946 4.6923 2.4082 6.0678 4.9591 3.0417
H10 2.6827 2.1657 4.1415 1.0763 5.0330 2.0728 3.0946 2.4561 4.6923 6.0678 2.4082 3.0417 4.9591
H11 3.4349 4.5484 2.0910 5.8770 1.0729 7.0054 4.7008 3.7565 2.4082 6.0678 7.9509 7.1480 1.8306
H12 4.5484 3.4349 5.8770 2.0910 7.0054 1.0729 3.7565 4.7008 6.0678 2.4082 7.9509 1.8306 7.1480
H13 4.0395 2.7197 5.0745 2.0946 6.3482 1.0748 2.5030 4.6012 4.9591 3.0417 7.1480 1.8306 6.7581
H14 2.7197 4.0395 2.0946 5.0745 1.0748 6.3482 4.6012 2.5030 3.0417 4.9591 1.8306 7.1480 6.7581
Maximum atom distance is 7.9509Å 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 123.929 C1 C3 C5 124.160
C2 C1 C3 123.929 C2 C4 C6 124.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 119.448 C1 C3 H9 116.451
C2 C1 H8 119.448 C2 C4 H10 116.451
C3 C1 H8 116.623 C3 C5 H11 121.437
C3 C5 H14 121.632 C4 C2 H7 116.623
C4 C6 H12 121.437 C4 C6 H13 121.632
C5 C3 H9 119.389 C6 C4 H10 119.389
H11 C5 H14 116.931 H12 C6 H13 116.931

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