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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

PBEPBE/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3273 0.6586 0.0000   0.7222 -0.1386 0.0000
C2 0.3273 -0.6586 0.0000   -0.7222 0.1386 0.0000
C3 0.3273 1.8026 0.0000   1.6488 0.7987 0.0000
C4 -0.3273 -1.8026 0.0000   -1.6488 -0.7987 0.0000
C5 0.9778 2.9373 0.0000   2.5675 1.7298 0.0000
C6 -0.9778 -2.9373 0.0000   -2.5675 -1.7298 0.0000
H7 -1.4200 0.6644 0.0000   1.0209 -1.1898 0.0000
H8 1.4200 -0.6644 0.0000   -1.0209 1.1898 0.0000
H9 1.2883 3.4162 0.9318   2.9455 2.1573 0.9318
H10 1.2883 3.4162 -0.9318   2.9455 2.1573 -0.9318
H11 -1.2883 -3.4162 0.9318   -2.9455 -2.1573 0.9318
H12 -1.2883 -3.4162 -0.9318   -2.9455 -2.1573 -0.9318
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4708 1.3180 2.4612 2.6260 3.6543 1.0928 2.1916 3.3291 3.3291 4.2890 4.2890
C2 1.4708 2.4612 1.3180 3.6543 2.6260 2.1916 1.0928 4.2890 4.2890 3.3291 3.3291
C3 1.3180 2.4612 3.6641 1.3080 4.9163 2.0853 2.6982 2.0966 2.0966 5.5421 5.5421
C4 2.4612 1.3180 3.6641 4.9163 1.3080 2.6982 2.0853 5.5421 5.5421 2.0966 2.0966
C5 2.6260 3.6543 1.3080 4.9163 6.1916 3.3039 3.6288 1.0927 1.0927 6.8096 6.8096
C6 3.6543 2.6260 4.9163 1.3080 6.1916 3.6288 3.3039 6.8096 6.8096 1.0927 1.0927
H7 1.0928 2.1916 2.0853 2.6982 3.3039 3.6288 3.1355 3.9719 3.9719 4.1877 4.1877
H8 2.1916 1.0928 2.6982 2.0853 3.6288 3.3039 3.1355 4.1877 4.1877 3.9719 3.9719
H9 3.3291 4.2890 2.0966 5.5421 1.0927 6.8096 3.9719 4.1877 1.8636 7.3021 7.5362
H10 3.3291 4.2890 2.0966 5.5421 1.0927 6.8096 3.9719 4.1877 1.8636 7.5362 7.3021
H11 4.2890 3.3291 5.5421 2.0966 6.8096 1.0927 4.1877 3.9719 7.3021 7.5362 1.8636
H12 4.2890 3.3291 5.5421 2.0966 6.8096 1.0927 4.1877 3.9719 7.5362 7.3021 1.8636
Maximum atom distance is 7.5362Å 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 123.801 C1 C3 C5 179.949
C2 C1 C3 123.801 C2 C4 C6 179.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.731 C2 C1 H7 116.731
C3 C1 H7 119.469 C3 C5 H9 121.436
C3 C5 H10 121.436 C4 C2 H8 119.469
C4 C6 H11 121.436 C4 C6 H12 121.436
H9 C5 H10 117.024 H11 C6 H12 117.024

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