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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

B97D3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7596   0.7596 0.0000 0.0000
C2 0.0000 0.0000 2.1118   2.1118 0.0000 0.0000
C3 0.0000 1.1830 -0.1240   -0.1240 1.1830 0.0000
C4 0.0000 -1.1830 -0.1240   -0.1240 -1.1830 0.0000
C5 0.0000 0.7391 -1.4119   -1.4119 0.7391 0.0000
C6 0.0000 -0.7391 -1.4119   -1.4119 -0.7391 0.0000
H7 0.0000 0.9300 2.6829   2.6829 0.9300 0.0000
H8 0.0000 -0.9300 2.6829   2.6829 -0.9300 0.0000
H9 0.0000 2.2113 0.2288   0.2288 2.2113 0.0000
H10 0.0000 -2.2113 0.2288   0.2288 -2.2113 0.0000
H11 0.0000 1.3537 -2.3105   -2.3105 1.3537 0.0000
H12 0.0000 -1.3537 -2.3105   -2.3105 -1.3537 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3522 1.4765 1.4765 2.2938 2.2938 2.1364 2.1364 2.2741 2.2741 3.3553 3.3553
C2 1.3522 2.5295 2.5295 3.6003 3.6003 1.0914 1.0914 2.9044 2.9044 4.6248 4.6248
C3 1.4765 2.5295 2.3660 1.3622 2.3137 2.8183 3.5133 1.0872 3.4126 2.1932 3.3490
C4 1.4765 2.5295 2.3660 2.3137 1.3622 3.5133 2.8183 3.4126 1.0872 3.3490 2.1932
C5 2.2938 3.6003 1.3622 2.3137 1.4782 4.0992 4.4219 2.2044 3.3759 1.0887 2.2776
C6 2.2938 3.6003 2.3137 1.3622 1.4782 4.4219 4.0992 3.3759 2.2044 2.2776 1.0887
H7 2.1364 1.0914 2.8183 3.5133 4.0992 4.4219 1.8599 2.7685 3.9863 5.0114 5.4909
H8 2.1364 1.0914 3.5133 2.8183 4.4219 4.0992 1.8599 3.9863 2.7685 5.4909 5.0114
H9 2.2741 2.9044 1.0872 3.4126 2.2044 3.3759 2.7685 3.9863 4.4226 2.6802 4.3769
H10 2.2741 2.9044 3.4126 1.0872 3.3759 2.2044 3.9863 2.7685 4.4226 4.3769 2.6802
H11 3.3553 4.6248 2.1932 3.3490 1.0887 2.2776 5.0114 5.4909 2.6802 4.3769 2.7075
H12 3.3553 4.6248 3.3490 2.1932 2.2776 1.0887 5.4909 5.0114 4.3769 2.6802 2.7075
Maximum atom distance is 5.4909Å 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 108.194 C1 C4 C6 108.194
C2 C1 C3 127.090 C2 C1 C4 127.090
C3 C1 C4 105.820 C3 C5 C6 108.896
C4 C6 C5 108.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.690 C1 C2 H8 121.690
C1 C3 H9 124.004 C1 C4 H10 124.004
C3 C5 H11 126.824 C4 C6 H12 126.824
C5 C3 H9 127.802 C5 C6 H12 124.280
C6 C4 H10 127.802 C6 C5 H11 124.280
H7 C2 H8 116.620

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