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Geometry for C6H6 (1,2,4,5-Hexatetraene) 1Ag C2H

1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N

HF/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3260 0.6594 0.0000   0.7235 -0.1327 0.0000
C2 0.3260 -0.6594 0.0000   -0.7235 0.1327 0.0000
C3 0.3260 1.7804 0.0000   1.6229 0.8015 0.0000
C4 -0.3260 -1.7804 0.0000   -1.6229 -0.8015 0.0000
C5 0.9750 2.8971 0.0000   2.5190 1.7317 0.0000
C6 -0.9750 -2.8971 0.0000   -2.5190 -1.7317 0.0000
H7 -1.4004 0.6832 0.0000   1.0409 -1.1595 0.0000
H8 1.4004 -0.6832 0.0000   -1.0409 1.1595 0.0000
H9 1.2527 3.3775 0.9202   2.9048 2.1305 0.9202
H10 1.2527 3.3775 -0.9202   2.9048 2.1305 -0.9202
H11 -1.2527 -3.3775 0.9202   -2.9048 -2.1305 0.9202
H12 -1.2527 -3.3775 -0.9202   -2.9048 -2.1305 -0.9202
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4712 1.2967 2.4398 2.5884 3.6153 1.0747 2.1870 3.2752 3.2752 4.2429 4.2429
C2 1.4712 2.4398 1.2967 3.6153 2.5884 2.1870 1.0747 4.2429 4.2429 3.2752 3.2752
C3 1.2967 2.4398 3.6199 1.2916 4.8551 2.0455 2.6877 2.0631 2.0631 5.4720 5.4720
C4 2.4398 1.2967 3.6199 4.8551 1.2916 2.6877 2.0455 5.4720 5.4720 2.0631 2.0631
C5 2.5884 3.6153 1.2916 4.8551 6.1136 3.2472 3.6055 1.0745 1.0745 6.7216 6.7216
C6 3.6153 2.5884 4.8551 1.2916 6.1136 3.6055 3.2472 6.7216 6.7216 1.0745 1.0745
H7 1.0747 2.1870 2.0455 2.6877 3.2472 3.6055 3.1164 3.8916 3.8916 4.1662 4.1662
H8 2.1870 1.0747 2.6877 2.0455 3.6055 3.2472 3.1164 4.1662 4.1662 3.8916 3.8916
H9 3.2752 4.2429 2.0631 5.4720 1.0745 6.7216 3.8916 4.1662 1.8403 7.2046 7.4359
H10 3.2752 4.2429 2.0631 5.4720 1.0745 6.7216 3.8916 4.1662 1.8403 7.4359 7.2046
H11 4.2429 3.2752 5.4720 2.0631 6.7216 1.0745 4.1662 3.8916 7.2046 7.4359 1.8403
H12 4.2429 3.2752 5.4720 2.0631 6.7216 1.0745 4.1662 3.8916 7.4359 7.2046 1.8403
Maximum atom distance is 7.4359Å between atoms H9 and H12.
picture of 1,2,4,5-Hexatetraene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 123.514 C1 C3 C5 179.981
C2 C1 C3 123.514 C2 C4 C6 179.981
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.571 C2 C1 H7 117.571
C3 C1 H7 118.914 C3 C5 H9 121.089
C3 C5 H10 121.089 C4 C2 H8 118.914
C4 C6 H11 121.089 C4 C6 H12 121.089
H9 C5 H10 117.822 H11 C6 H12 117.822

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