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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/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7554   0.7554 0.0000 0.0000
C2 0.0000 0.0000 2.0922   2.0922 0.0000 0.0000
C3 0.0000 1.1695 -0.1230   -0.1230 1.1695 0.0000
C4 0.0000 -1.1695 -0.1230   -0.1230 -1.1695 0.0000
C5 0.0000 0.7335 -1.3991   -1.3991 0.7335 0.0000
C6 0.0000 -0.7335 -1.3991   -1.3991 -0.7335 0.0000
H7 0.0000 0.9209 2.6523   2.6523 0.9209 0.0000
H8 0.0000 -0.9209 2.6523   2.6523 -0.9209 0.0000
H9 0.0000 2.1866 0.2223   0.2223 2.1866 0.0000
H10 0.0000 -2.1866 0.2223   0.2223 -2.1866 0.0000
H11 0.0000 1.3417 -2.2845   -2.2845 1.3417 0.0000
H12 0.0000 -1.3417 -2.2845   -2.2845 -1.3417 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3368 1.4627 1.4627 2.2760 2.2760 2.1086 2.1086 2.2507 2.2507 3.3228 3.3228
C2 1.3368 2.5050 2.5050 3.5675 3.5675 1.0778 1.0778 2.8771 2.8771 4.5777 4.5777
C3 1.4627 2.5050 2.3390 1.3485 2.2913 2.7864 3.4745 1.0741 3.3739 2.1684 3.3133
C4 1.4627 2.5050 2.3390 2.2913 1.3485 3.4745 2.7864 3.3739 1.0741 3.3133 2.1684
C5 2.2760 3.5675 1.3485 2.2913 1.4670 4.0558 4.3762 2.1773 3.3401 1.0742 2.2562
C6 2.2760 3.5675 2.2913 1.3485 1.4670 4.3762 4.0558 3.3401 2.1773 2.2562 1.0742
H7 2.1086 1.0778 2.7864 3.4745 4.0558 4.3762 1.8417 2.7399 3.9448 4.9547 5.4306
H8 2.1086 1.0778 3.4745 2.7864 4.3762 4.0558 1.8417 3.9448 2.7399 5.4306 4.9547
H9 2.2507 2.8771 1.0741 3.3739 2.1773 3.3401 2.7399 3.9448 4.3733 2.6454 4.3282
H10 2.2507 2.8771 3.3739 1.0741 3.3401 2.1773 3.9448 2.7399 4.3733 4.3282 2.6454
H11 3.3228 4.5777 2.1684 3.3133 1.0742 2.2562 4.9547 5.4306 2.6454 4.3282 2.6833
H12 3.3228 4.5777 3.3133 2.1684 2.2562 1.0742 5.4306 4.9547 4.3282 2.6454 2.6833
Maximum atom distance is 5.4306Å 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 108.047 C1 C4 C6 108.047
C2 C1 C3 126.911 C2 C1 C4 126.911
C3 C1 C4 106.179 C3 C5 C6 108.864
C4 C6 C5 108.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.311 C1 C2 H8 121.311
C1 C3 H9 124.337 C1 C4 H10 124.337
C3 C5 H11 126.652 C4 C6 H12 126.652
C5 C3 H9 127.616 C5 C6 H12 124.484
C6 C4 H10 127.616 C6 C5 H11 124.484
H7 C2 H8 117.378

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