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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

B2PLYP=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 -0.0455   -0.0455 0.0000 0.0000
C2 0.0000 0.0000 1.3013   1.3013 0.0000 0.0000
C3 0.0000 0.6614 2.5600   2.5600 0.6614 0.0000
C4 0.0000 -0.6614 2.5600   2.5600 -0.6614 0.0000
C5 0.0000 1.1664 -0.9063   -0.9063 1.1664 0.0000
C6 0.0000 -1.1664 -0.9063   -0.9063 -1.1664 0.0000
C7 0.0000 0.7246 -2.1951   -2.1951 0.7246 0.0000
C8 0.0000 -0.7246 -2.1951   -2.1951 -0.7246 0.0000
H9 0.0000 1.5743 3.1240   3.1240 1.5743 0.0000
H10 0.0000 -1.5743 3.1240   3.1240 -1.5743 0.0000
H11 0.0000 2.1878 -0.5655   -0.5655 2.1878 0.0000
H12 0.0000 -2.1878 -0.5655   -0.5655 -2.1878 0.0000
H13 0.0000 1.3428 -3.0771   -3.0771 1.3428 0.0000
H14 0.0000 -1.3428 -3.0771   -3.0771 -1.3428 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3468 2.6881 2.6881 1.4497 1.4497 2.2685 2.2685 3.5389 3.5389 2.2487 2.2487 3.3157 3.3157
C2 1.3468 1.4219 1.4219 2.4968 2.4968 3.5707 3.5707 2.4085 2.4085 2.8760 2.8760 4.5797 4.5797
C3 2.6881 1.4219 1.3228 3.5029 3.9187 4.7555 4.9529 1.0731 2.3057 3.4783 4.2292 5.6781 5.9827
C4 2.6881 1.4219 1.3228 3.9187 3.5029 4.9529 4.7555 2.3057 1.0731 4.2292 3.4783 5.9827 5.6781
C5 1.4497 2.4968 3.5029 3.9187 2.3328 1.3624 2.2884 4.0509 4.8739 1.0767 3.3714 2.1779 3.3179
C6 1.4497 2.4968 3.9187 3.5029 2.3328 2.2884 1.3624 4.8739 4.0509 3.3714 1.0767 3.3179 2.1779
C7 2.2685 3.5707 4.7555 4.9529 1.3624 2.2884 1.4492 5.3865 5.7946 2.1901 3.3373 1.0771 2.2477
C8 2.2685 3.5707 4.9529 4.7555 2.2884 1.3624 1.4492 5.7946 5.3865 3.3373 2.1901 2.2477 1.0771
H9 3.5389 2.4085 1.0731 2.3057 4.0509 4.8739 5.3865 5.7946 3.1486 3.7401 5.2693 6.2054 6.8530
H10 3.5389 2.4085 2.3057 1.0731 4.8739 4.0509 5.7946 5.3865 3.1486 5.2693 3.7401 6.8530 6.2054
H11 2.2487 2.8760 3.4783 4.2292 1.0767 3.3714 2.1901 3.3373 3.7401 5.2693 4.3755 2.6499 4.3328
H12 2.2487 2.8760 4.2292 3.4783 3.3714 1.0767 3.3373 2.1901 5.2693 3.7401 4.3755 4.3328 2.6499
H13 3.3157 4.5797 5.6781 5.9827 2.1779 3.3179 1.0771 2.2477 6.2054 6.8530 2.6499 4.3328 2.6856
H14 3.3157 4.5797 5.9827 5.6781 3.3179 2.1779 2.2477 1.0771 6.8530 6.2054 4.3328 2.6499 2.6856
Maximum atom distance is 6.8530Å 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 152.280 C1 C2 C4 152.280
C1 C5 C7 107.506 C1 C6 C8 107.506
C2 C1 C5 126.429 C2 C1 C6 126.429
C2 C3 C4 62.280 C2 C4 C3 62.280
C3 C2 C4 55.440 C5 C1 C6 107.142
C5 C7 C8 108.923 C6 C8 C7 108.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 125.117 C1 C6 H12 125.117
C2 C3 H9 149.429 C2 C4 H10 149.429
C3 C4 H10 148.291 C4 C3 H9 148.291
C5 C7 H13 126.048 C6 C8 H14 126.048
C7 C5 H11 127.377 C7 C8 H14 125.029
C8 C6 H12 127.377 C8 C7 H13 125.029

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