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Geometry for C8H6 (Calicene) 1A1 C2V

1910171554
InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H INChIKey=ZXWMPJFQZJXFQN-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.0468   -0.0468 0.0000 0.0000
C2 0.0000 0.0000 1.3246   1.3246 0.0000 0.0000
C3 0.0000 0.6785 2.6409   2.6409 0.6785 0.0000
C4 0.0000 -0.6785 2.6409   2.6409 -0.6785 0.0000
C5 0.0000 1.1979 -0.9442   -0.9442 1.1979 0.0000
C6 0.0000 -1.1979 -0.9442   -0.9442 -1.1979 0.0000
C7 0.0000 0.7445 -2.2491   -2.2491 0.7445 0.0000
C8 0.0000 -0.7445 -2.2491   -2.2491 -0.7445 0.0000
H9 0.0000 1.6115 3.2319   3.2319 1.6115 0.0000
H10 0.0000 -1.6115 3.2319   3.2319 -1.6115 0.0000
H11 0.0000 2.2418 -0.5905   -0.5905 2.2418 0.0000
H12 0.0000 -2.2418 -0.5905   -0.5905 -2.2418 0.0000
H13 0.0000 1.3679 -3.1600   -3.1600 1.3679 0.0000
H14 0.0000 -1.3679 -3.1600   -3.1600 -1.3679 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3714 2.7719 2.7719 1.4968 1.4968 2.3248 2.3248 3.6533 3.6533 2.3068 2.3068 3.4005 3.4005
C2 1.3714 1.4808 1.4808 2.5657 2.5657 3.6505 3.6505 2.4969 2.4969 2.9485 2.9485 4.6886 4.6886
C3 2.7719 1.4808 1.3571 3.6225 4.0465 4.8904 5.0928 1.1044 2.3651 3.5897 4.3555 5.8417 6.1513
C4 2.7719 1.4808 1.3571 4.0465 3.6225 5.0928 4.8904 2.3651 1.1044 4.3555 3.5897 6.1513 5.8417
C5 1.4968 2.5657 3.6225 4.0465 2.3959 1.3814 2.3401 4.1965 5.0332 1.1022 3.4579 2.2223 3.3902
C6 1.4968 2.5657 4.0465 3.6225 2.3959 2.3401 1.3814 5.0332 4.1965 3.4579 1.1022 3.3902 2.2223
C7 2.3248 3.6505 4.8904 5.0928 1.3814 2.3401 1.4891 5.5492 5.9660 2.2345 3.4160 1.1038 2.3005
C8 2.3248 3.6505 5.0928 4.8904 2.3401 1.3814 1.4891 5.9660 5.5492 3.4160 2.2345 2.3005 1.1038
H9 3.6533 2.4969 1.1044 2.3651 4.1965 5.0332 5.5492 5.9660 3.2230 3.8741 5.4276 6.3966 7.0522
H10 3.6533 2.4969 2.3651 1.1044 5.0332 4.1965 5.9660 5.5492 3.2230 5.4276 3.8741 7.0522 6.3966
H11 2.3068 2.9485 3.5897 4.3555 1.1022 3.4579 2.2345 3.4160 3.8741 5.4276 4.4836 2.7140 4.4309
H12 2.3068 2.9485 4.3555 3.5897 3.4579 1.1022 3.4160 2.2345 5.4276 3.8741 4.4836 4.4309 2.7140
H13 3.4005 4.6886 5.8417 6.1513 2.2223 3.3902 1.1038 2.3005 6.3966 7.0522 2.7140 4.4309 2.7359
H14 3.4005 4.6886 6.1513 5.8417 3.3902 2.2223 2.3005 1.1038 7.0522 6.3966 4.4309 2.7140 2.7359
Maximum atom distance is 7.0522Å between atoms H9 and H14.
picture of Calicene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 152.729 C1 C2 C4 152.729
C1 C5 C7 107.679 C1 C6 C8 107.679
C2 C1 C5 126.839 C2 C1 C6 126.839
C2 C3 C4 62.729 C2 C4 C3 62.729
C3 C2 C4 54.543 C5 C1 C6 106.322
C5 C7 C8 109.161 C6 C8 C7 109.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 124.443 C1 C6 H12 124.443
C2 C3 H9 149.627 C2 C4 H10 149.627
C3 C4 H10 147.644 C4 C3 H9 147.644
C5 C7 H13 126.452 C6 C8 H14 126.452
C7 C5 H11 127.878 C7 C8 H14 124.388
C8 C6 H12 127.878 C8 C7 H13 124.388

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