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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

MP2=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7546   0.7546 0.0000 0.0000
C2 0.0000 0.0000 2.1051   2.1051 0.0000 0.0000
C3 0.0000 1.1769 -0.1207   -0.1207 1.1769 0.0000
C4 0.0000 -1.1769 -0.1207   -0.1207 -1.1769 0.0000
C5 0.0000 0.7338 -1.4081   -1.4081 0.7338 0.0000
C6 0.0000 -0.7338 -1.4081   -1.4081 -0.7338 0.0000
H7 0.0000 0.9247 2.6664   2.6664 0.9247 0.0000
H8 0.0000 -0.9247 2.6664   2.6664 -0.9247 0.0000
H9 0.0000 2.2000 0.2233   0.2233 2.2000 0.0000
H10 0.0000 -2.2000 0.2233   0.2233 -2.2000 0.0000
H11 0.0000 1.3487 -2.2961   -2.2961 1.3487 0.0000
H12 0.0000 -1.3487 -2.2961   -2.2961 -1.3487 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3505 1.4667 1.4667 2.2838 2.2838 2.1237 2.1237 2.2633 2.2633 3.3355 3.3355
C2 1.3505 2.5178 2.5178 3.5891 3.5891 1.0817 1.0817 2.8951 2.8951 4.6032 4.6032
C3 1.4667 2.5178 2.3539 1.3616 2.3040 2.7985 3.4907 1.0794 3.3945 2.1822 3.3333
C4 1.4667 2.5178 2.3539 2.3040 1.3616 3.4907 2.7985 3.3945 1.0794 3.3333 2.1822
C5 2.2838 3.5891 1.3616 2.3040 1.4676 4.0790 4.3992 2.1935 3.3569 1.0800 2.2639
C6 2.2838 3.5891 2.3040 1.3616 1.4676 4.3992 4.0790 3.3569 2.1935 2.2639 1.0800
H7 2.1237 1.0817 2.7985 3.4907 4.0790 4.3992 1.8493 2.7560 3.9664 4.9806 5.4584
H8 2.1237 1.0817 3.4907 2.7985 4.3992 4.0790 1.8493 3.9664 2.7560 5.4584 4.9806
H9 2.2633 2.8951 1.0794 3.3945 2.1935 3.3569 2.7560 3.9664 4.4001 2.6593 4.3521
H10 2.2633 2.8951 3.3945 1.0794 3.3569 2.1935 3.9664 2.7560 4.4001 4.3521 2.6593
H11 3.3355 4.6032 2.1822 3.3333 1.0800 2.2639 4.9806 5.4584 2.6593 4.3521 2.6973
H12 3.3355 4.6032 3.3333 2.1822 2.2639 1.0800 5.4584 4.9806 4.3521 2.6593 2.6973
Maximum atom distance is 5.4584Å 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 107.644 C1 C4 C6 107.644
C2 C1 C3 126.637 C2 C1 C4 126.637
C3 C1 C4 106.726 C3 C5 C6 108.993
C4 C6 C5 108.993
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.259 C1 C2 H8 121.259
C1 C3 H9 124.781 C1 C4 H10 124.781
C3 C5 H11 126.305 C4 C6 H12 126.305
C5 C3 H9 127.575 C5 C6 H12 124.702
C6 C4 H10 127.575 C6 C5 H11 124.702
H7 C2 H8 117.482

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