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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

mPW1PW91/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7648   0.7648 0.0000 0.0000
C2 0.0000 0.0000 2.1034   2.1034 0.0000 0.0000
C3 0.0000 1.1828 -0.1269   -0.1269 1.1828 0.0000
C4 0.0000 -1.1828 -0.1269   -0.1269 -1.1828 0.0000
C5 0.0000 0.7418 -1.4058   -1.4058 0.7418 0.0000
C6 0.0000 -0.7418 -1.4058   -1.4058 -0.7418 0.0000
H7 0.0000 0.9249 2.6702   2.6702 0.9249 0.0000
H8 0.0000 -0.9249 2.6702   2.6702 -0.9249 0.0000
H9 0.0000 2.2042 0.2204   0.2204 2.2042 0.0000
H10 0.0000 -2.2042 0.2204   0.2204 -2.2042 0.0000
H11 0.0000 1.3485 -2.2987   -2.2987 1.3485 0.0000
H12 0.0000 -1.3485 -2.2987   -2.2987 -1.3485 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.3386 1.4813 1.4813 2.2938 2.2938 2.1180 2.1180 2.2704 2.2704 3.3471 3.3471
C2 1.3386 2.5245 2.5245 3.5867 3.5867 1.0847 1.0847 2.8989 2.8989 4.6040 4.6040
C3 1.4813 2.5245 2.3657 1.3528 2.3108 2.8090 3.5023 1.0788 3.4048 2.1781 3.3353
C4 1.4813 2.5245 2.3657 2.3108 1.3528 3.5023 2.8090 3.4048 1.0788 3.3353 2.1781
C5 2.2938 3.5867 1.3528 2.3108 1.4836 4.0801 4.4035 2.1871 3.3650 1.0795 2.2730
C6 2.2938 3.5867 2.3108 1.3528 1.4836 4.4035 4.0801 3.3650 2.1871 2.2730 1.0795
H7 2.1180 1.0847 2.8090 3.5023 4.0801 4.4035 1.8497 2.7637 3.9739 4.9869 5.4642
H8 2.1180 1.0847 3.5023 2.8090 4.4035 4.0801 1.8497 3.9739 2.7637 5.4642 4.9869
H9 2.2704 2.8989 1.0788 3.4048 2.1871 3.3650 2.7637 3.9739 4.4084 2.6605 4.3552
H10 2.2704 2.8989 3.4048 1.0788 3.3650 2.1871 3.9739 2.7637 4.4084 4.3552 2.6605
H11 3.3471 4.6040 2.1781 3.3353 1.0795 2.2730 4.9869 5.4642 2.6605 4.3552 2.6969
H12 3.3471 4.6040 3.3353 2.1781 2.2730 1.0795 5.4642 4.9869 4.3552 2.6605 2.6969
Maximum atom distance is 5.4642Å 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 107.983 C1 C4 C6 107.983
C2 C1 C3 127.011 C2 C1 C4 127.011
C3 C1 C4 105.978 C3 C5 C6 109.028
C4 C6 C5 109.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 121.503 C1 C2 H8 121.503
C1 C3 H9 124.205 C1 C4 H10 124.205
C3 C5 H11 126.779 C4 C6 H12 126.779
C5 C3 H9 127.812 C5 C6 H12 124.193
C6 C4 H10 127.812 C6 C5 H11 124.193
H7 C2 H8 116.994

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