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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

mPW1PW91/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3242 0.6542 0.0000   0.7174 -0.1354 0.0000
C2 0.3242 -0.6542 0.0000   -0.7174 0.1354 0.0000
C3 0.3242 1.7918 0.0000   1.6376 0.7961 0.0000
C4 -0.3242 -1.7918 0.0000   -1.6376 -0.7961 0.0000
C5 0.9693 2.9190 0.0000   2.5486 1.7218 0.0000
C6 -0.9693 -2.9190 0.0000   -2.5486 -1.7218 0.0000
H7 -1.4110 0.6678 0.0000   1.0241 -1.1781 0.0000
H8 1.4110 -0.6678 0.0000   -1.0241 1.1781 0.0000
H9 1.2501 3.4130 0.9258   2.9484 2.1256 0.9258
H10 1.2501 3.4130 -0.9258   2.9484 2.1256 -0.9258
H11 -1.2501 -3.4130 0.9258   -2.9484 -2.1256 0.9258
H12 -1.2501 -3.4130 -0.9258   -2.9484 -2.1256 -0.9258
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4601 1.3094 2.4460 2.6081 3.6309 1.0869 2.1813 3.3086 3.3086 4.2727 4.2727
C2 1.4601 2.4460 1.3094 3.6309 2.6081 2.1813 1.0869 4.2727 4.2727 3.3086 3.3086
C3 1.3094 2.4460 3.6418 1.2987 4.8851 2.0674 2.6890 2.0839 2.0839 5.5159 5.5159
C4 2.4460 1.3094 3.6418 4.8851 1.2987 2.6890 2.0674 5.5159 5.5159 2.0839 2.0839
C5 2.6081 3.6309 1.2987 4.8851 6.1514 3.2762 3.6139 1.0863 1.0863 6.7733 6.7733
C6 3.6309 2.6081 4.8851 1.2987 6.1514 3.6139 3.2762 6.7733 6.7733 1.0863 1.0863
H7 1.0869 2.1813 2.0674 2.6890 3.2762 3.6139 3.1220 3.9338 3.9338 4.1876 4.1876
H8 2.1813 1.0869 2.6890 2.0674 3.6139 3.2762 3.1220 4.1876 4.1876 3.9338 3.9338
H9 3.3086 4.2727 2.0839 5.5159 1.0863 6.7733 3.9338 4.1876 1.8515 7.2695 7.5016
H10 3.3086 4.2727 2.0839 5.5159 1.0863 6.7733 3.9338 4.1876 1.8515 7.5016 7.2695
H11 4.2727 3.3086 5.5159 2.0839 6.7733 1.0863 4.1876 3.9338 7.2695 7.5016 1.8515
H12 4.2727 3.3086 5.5159 2.0839 6.7733 1.0863 4.1876 3.9338 7.5016 7.2695 1.8515
Maximum atom distance is 7.5016Å 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 123.963 C1 C3 C5 179.892
C2 C1 C3 123.963 C2 C4 C6 179.892
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.078 C2 C1 H7 117.078
C3 C1 H7 118.959 C3 C5 H9 121.543
C3 C5 H10 121.543 C4 C2 H8 118.959
C4 C6 H11 121.543 C4 C6 H12 121.543
H9 C5 H10 116.914 H11 C6 H12 116.914

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