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Geometry for C6H6 (Fulvene) 1A1 C2V

1910171554
InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2 INChIKey=PGTKVMVZBBZCKQ-UHFFFAOYSA-N

HF/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7699   0.7699 0.0000 0.0000
C2 0.0000 0.0000 2.0912   2.0912 0.0000 0.0000
C3 0.0000 1.1791 -0.1334   -0.1334 1.1791 0.0000
C4 0.0000 -1.1791 -0.1334   -0.1334 -1.1791 0.0000
C5 0.0000 0.7445 -1.3944   -1.3944 0.7445 0.0000
C6 0.0000 -0.7445 -1.3944   -1.3944 -0.7445 0.0000
H7 0.0000 0.9134 2.6549   2.6549 0.9134 0.0000
H8 0.0000 -0.9134 2.6549   2.6549 -0.9134 0.0000
H9 0.0000 2.1916 0.2069   0.2069 2.1916 0.0000
H10 0.0000 -2.1916 0.2069   0.2069 -2.1916 0.0000
H11 0.0000 1.3440 -2.2787   -2.2787 1.3440 0.0000
H12 0.0000 -1.3440 -2.2787   -2.2787 -1.3440 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3213 1.4853 1.4853 2.2887 2.2887 2.0947 2.0947 2.2628 2.2628 3.3316 3.3316
C2 1.3213 2.5178 2.5178 3.5642 3.5642 1.0733 1.0733 2.8903 2.8903 4.5719 4.5719
C3 1.4853 2.5178 2.3582 1.3338 2.3001 2.8009 3.4861 1.0681 3.3879 2.1516 3.3118
C4 1.4853 2.5178 2.3582 2.3001 1.3338 3.4861 2.8009 3.3879 1.0681 3.3118 2.1516
C5 2.2887 3.5642 1.3338 2.3001 1.4890 4.0528 4.3756 2.1583 3.3444 1.0683 2.2680
C6 2.2887 3.5642 2.3001 1.3338 1.4890 4.3756 4.0528 3.3444 2.1583 2.2680 1.0683
H7 2.0947 1.0733 2.8009 3.4861 4.0528 4.3756 1.8268 2.7617 3.9540 4.9523 5.4255
H8 2.0947 1.0733 3.4861 2.8009 4.3756 4.0528 1.8268 3.9540 2.7617 5.4255 4.9523
H9 2.2628 2.8903 1.0681 3.3879 2.1583 3.3444 2.7617 3.9540 4.3832 2.6261 4.3218
H10 2.2628 2.8903 3.3879 1.0681 3.3444 2.1583 3.9540 2.7617 4.3832 4.3218 2.6261
H11 3.3316 4.5719 2.1516 3.3118 1.0683 2.2680 4.9523 5.4255 2.6261 4.3218 2.6879
H12 3.3316 4.5719 3.3118 2.1516 2.2680 1.0683 5.4255 4.9523 4.3218 2.6261 2.6879
Maximum atom distance is 5.4255Å between atoms H7 and H12.
picture of Fulvene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 108.437 C1 C4 C6 108.437
C2 C1 C3 127.453 C2 C1 C4 127.453
C3 C1 C4 105.094 C3 C5 C6 109.016
C4 C6 C5 109.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.681 C1 C2 H8 121.681
C1 C3 H9 123.973 C1 C4 H10 123.973
C3 C5 H11 126.851 C4 C6 H12 126.851
C5 C3 H9 127.590 C5 C6 H12 124.133
C6 C4 H10 127.590 C6 C5 H11 124.133
H7 C2 H8 116.638

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