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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/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7594   0.7594 0.0000 0.0000
C2 0.0000 0.0000 2.0984   2.0984 0.0000 0.0000
C3 0.0000 1.1768 -0.1259   -0.1259 1.1768 0.0000
C4 0.0000 -1.1768 -0.1259   -0.1259 -1.1768 0.0000
C5 0.0000 0.7364 -1.4013   -1.4013 0.7364 0.0000
C6 0.0000 -0.7364 -1.4013   -1.4013 -0.7364 0.0000
H7 0.0000 0.9239 2.6645   2.6645 0.9239 0.0000
H8 0.0000 -0.9239 2.6645   2.6645 -0.9239 0.0000
H9 0.0000 2.2003 0.2180   0.2180 2.2003 0.0000
H10 0.0000 -2.2003 0.2180   0.2180 -2.2003 0.0000
H11 0.0000 1.3476 -2.2927   -2.2927 1.3476 0.0000
H12 0.0000 -1.3476 -2.2927   -2.2927 -1.3476 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3390 1.4726 1.4726 2.2827 2.2827 2.1173 2.1173 2.2659 2.2659 3.3363 3.3363
C2 1.3390 2.5164 2.5164 3.5763 3.5763 1.0835 1.0835 2.8943 2.8943 4.5932 4.5932
C3 1.4726 2.5164 2.3536 1.3493 2.2993 2.8018 3.4927 1.0797 3.3945 2.1735 3.3268
C4 1.4726 2.5164 2.3536 2.2993 1.3493 3.4927 2.8018 3.3945 1.0797 3.3268 2.1735
C5 2.2827 3.5763 1.3493 2.2993 1.4729 4.0701 4.3917 2.1829 3.3536 1.0808 2.2666
C6 2.2827 3.5763 2.2993 1.3493 1.4729 4.3917 4.0701 3.3536 2.1829 2.2666 1.0808
H7 2.1173 1.0835 2.8018 3.4927 4.0701 4.3917 1.8477 2.7594 3.9680 4.9753 5.4528
H8 2.1173 1.0835 3.4927 2.8018 4.3917 4.0701 1.8477 3.9680 2.7594 5.4528 4.9753
H9 2.2659 2.8943 1.0797 3.3945 2.1829 3.3536 2.7594 3.9680 4.4005 2.6516 4.3464
H10 2.2659 2.8943 3.3945 1.0797 3.3536 2.1829 3.9680 2.7594 4.4005 4.3464 2.6516
H11 3.3363 4.5932 2.1735 3.3268 1.0808 2.2666 4.9753 5.4528 2.6516 4.3464 2.6951
H12 3.3363 4.5932 3.3268 2.1735 2.2666 1.0808 5.4528 4.9753 4.3464 2.6516 2.6951
Maximum atom distance is 5.4528Å 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 107.903 C1 C4 C6 107.903
C2 C1 C3 126.953 C2 C1 C4 126.953
C3 C1 C4 106.095 C3 C5 C6 109.049
C4 C6 C5 109.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.499 C1 C2 H8 121.499
C1 C3 H9 124.472 C1 C4 H10 124.472
C3 C5 H11 126.517 C4 C6 H12 126.517
C5 C3 H9 127.625 C5 C6 H12 124.433
C6 C4 H10 127.625 C6 C5 H11 124.433
H7 C2 H8 117.001

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