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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

B3LYP/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 0.7607   0.7607 0.0000 0.0000
C2 0.0000 0.0000 2.1073   2.1073 0.0000 0.0000
C3 0.0000 1.1800 -0.1254   -0.1254 1.1800 0.0000
C4 0.0000 -1.1800 -0.1254   -0.1254 -1.1800 0.0000
C5 0.0000 0.7378 -1.4076   -1.4076 0.7378 0.0000
C6 0.0000 -0.7378 -1.4076   -1.4076 -0.7378 0.0000
H7 0.0000 0.9265 2.6746   2.6746 0.9265 0.0000
H8 0.0000 -0.9265 2.6746   2.6746 -0.9265 0.0000
H9 0.0000 2.2060 0.2205   0.2205 2.2060 0.0000
H10 0.0000 -2.2060 0.2205   0.2205 -2.2060 0.0000
H11 0.0000 1.3515 -2.3010   -2.3010 1.3515 0.0000
H12 0.0000 -1.3515 -2.3010   -2.3010 -1.3515 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3466 1.4756 1.4756 2.2904 2.2904 2.1264 2.1264 2.2712 2.2712 3.3467 3.3467
C2 1.3466 2.5253 2.5253 3.5915 3.5915 1.0864 1.0864 2.9028 2.9028 4.6108 4.6108
C3 1.4756 2.5253 2.3599 1.3564 2.3069 2.8115 3.5039 1.0828 3.4036 2.1824 3.3379
C4 1.4756 2.5253 2.3599 2.3069 1.3564 3.5039 2.8115 3.4036 1.0828 3.3379 2.1824
C5 2.2904 3.5915 1.3564 2.3069 1.4756 4.0866 4.4085 2.1924 3.3640 1.0839 2.2723
C6 2.2904 3.5915 2.3069 1.3564 1.4756 4.4085 4.0866 3.3640 2.1924 2.2723 1.0839
H7 2.1264 1.0864 2.8115 3.5039 4.0866 4.4085 1.8530 2.7677 3.9794 4.9938 5.4723
H8 2.1264 1.0864 3.5039 2.8115 4.4085 4.0866 1.8530 3.9794 2.7677 5.4723 4.9938
H9 2.2712 2.9028 1.0828 3.4036 2.1924 3.3640 2.7677 3.9794 4.4120 2.6624 4.3605
H10 2.2712 2.9028 3.4036 1.0828 3.3640 2.1924 3.9794 2.7677 4.4120 4.3605 2.6624
H11 3.3467 4.6108 2.1824 3.3379 1.0839 2.2723 4.9938 5.4723 2.6624 4.3605 2.7030
H12 3.3467 4.6108 3.3379 2.1824 2.2723 1.0839 5.4723 4.9938 4.3605 2.6624 2.7030
Maximum atom distance is 5.4723Å 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 107.876 C1 C4 C6 107.876
C2 C1 C3 126.903 C2 C1 C4 126.903
C3 C1 C4 106.193 C3 C5 C6 109.027
C4 C6 C5 109.027
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.483 C1 C2 H8 121.483
C1 C3 H9 124.468 C1 C4 H10 124.468
C3 C5 H11 126.485 C4 C6 H12 126.485
C5 C3 H9 127.655 C5 C6 H12 124.488
C6 C4 H10 127.655 C6 C5 H11 124.488
H7 C2 H8 117.035

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