return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H6 (Fulvene) 1A1 C2V

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

CISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7597   0.7597 0.0000 0.0000
C2 0.0000 0.0000 2.0917   2.0917 0.0000 0.0000
C3 0.0000 1.1748 -0.1283   -0.1283 1.1748 0.0000
C4 0.0000 -1.1748 -0.1283   -0.1283 -1.1748 0.0000
C5 0.0000 0.7375 -1.3953   -1.3953 0.7375 0.0000
C6 0.0000 -0.7375 -1.3953   -1.3953 -0.7375 0.0000
H7 0.0000 0.9197 2.6586   2.6586 0.9197 0.0000
H8 0.0000 -0.9197 2.6586   2.6586 -0.9197 0.0000
H9 0.0000 2.1963 0.2149   0.2149 2.1963 0.0000
H10 0.0000 -2.1963 0.2149   0.2149 -2.1963 0.0000
H11 0.0000 1.3460 -2.2856   -2.2856 1.3460 0.0000
H12 0.0000 -1.3460 -2.2856   -2.2856 -1.3460 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3320 1.4726 1.4726 2.2777 2.2777 2.1099 2.1099 2.2628 2.2628 3.3295 3.3295
C2 1.3320 2.5117 2.5117 3.5641 3.5641 1.0804 1.0804 2.8889 2.8889 4.5796 4.5796
C3 1.4726 2.5117 2.3495 1.3403 2.2938 2.7986 3.4862 1.0776 3.3884 2.1641 3.3179
C4 1.4726 2.5117 2.3495 2.2938 1.3403 3.4862 2.7986 3.3884 1.0776 3.3179 2.1641
C5 2.2777 3.5641 1.3403 2.2938 1.4749 4.0580 4.3795 2.1727 3.3465 1.0784 2.2657
C6 2.2777 3.5641 2.2938 1.3403 1.4749 4.3795 4.0580 3.3465 2.1727 2.2657 1.0784
H7 2.1099 1.0804 2.7986 3.4862 4.0580 4.3795 1.8394 2.7570 3.9599 4.9625 5.4386
H8 2.1099 1.0804 3.4862 2.7986 4.3795 4.0580 1.8394 3.9599 2.7570 5.4386 4.9625
H9 2.2628 2.8889 1.0776 3.3884 2.1727 3.3465 2.7570 3.9599 4.3925 2.6411 4.3359
H10 2.2628 2.8889 3.3884 1.0776 3.3465 2.1727 3.9599 2.7570 4.3925 4.3359 2.6411
H11 3.3295 4.5796 2.1641 3.3179 1.0784 2.2657 4.9625 5.4386 2.6411 4.3359 2.6921
H12 3.3295 4.5796 3.3179 2.1641 2.2657 1.0784 5.4386 4.9625 4.3359 2.6411 2.6921
Maximum atom distance is 5.4386Å 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 108.045 C1 C4 C6 108.045
C2 C1 C3 127.087 C2 C1 C4 127.087
C3 C1 C4 105.825 C3 C5 C6 109.043
C4 C6 C5 109.043
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.649 C1 C2 H8 121.649
C1 C3 H9 124.341 C1 C4 H10 124.341
C3 C5 H11 126.603 C4 C6 H12 126.603
C5 C3 H9 127.614 C5 C6 H12 124.354
C6 C4 H10 127.614 C6 C5 H11 124.354
H7 C2 H8 116.701

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