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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/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 -0.0457   -0.0457 0.0000 0.0000
C2 0.0000 0.0000 1.3030   1.3030 0.0000 0.0000
C3 0.0000 0.6620 2.5635   2.5635 0.6620 0.0000
C4 0.0000 -0.6620 2.5635   2.5635 -0.6620 0.0000
C5 0.0000 1.1680 -0.9079   -0.9079 1.1680 0.0000
C6 0.0000 -1.1680 -0.9079   -0.9079 -1.1680 0.0000
C7 0.0000 0.7253 -2.1978   -2.1978 0.7253 0.0000
C8 0.0000 -0.7253 -2.1978   -2.1978 -0.7253 0.0000
H9 0.0000 1.5758 3.1285   3.1285 1.5758 0.0000
H10 0.0000 -1.5758 3.1285   3.1285 -1.5758 0.0000
H11 0.0000 2.1906 -0.5667   -0.5667 2.1906 0.0000
H12 0.0000 -2.1906 -0.5667   -0.5667 -2.1906 0.0000
H13 0.0000 1.3443 -3.0811   -3.0811 1.3443 0.0000
H14 0.0000 -1.3443 -3.0811   -3.0811 -1.3443 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3487 2.6919 2.6919 1.4518 1.4518 2.2711 2.2711 3.5438 3.5438 2.2517 2.2517 3.3197 3.3197
C2 1.3487 1.4238 1.4238 2.5004 2.5004 3.5751 3.5751 2.4116 2.4116 2.8800 2.8800 4.5855 4.5855
C3 2.6919 1.4238 1.3240 3.5081 3.9242 4.7617 4.9593 1.0743 2.3080 3.4835 4.2350 5.6857 5.9905
C4 2.6919 1.4238 1.3240 3.9242 3.5081 4.9593 4.7617 2.3080 1.0743 4.2350 3.4835 5.9905 5.6857
C5 1.4518 2.5004 3.5081 3.9242 2.3361 1.3638 2.2910 4.0569 4.8807 1.0780 3.3759 2.1803 3.3218
C6 1.4518 2.5004 3.9242 3.5081 2.3361 2.2910 1.3638 4.8807 4.0569 3.3759 1.0780 3.3218 2.1803
C7 2.2711 3.5751 4.7617 4.9593 1.3638 2.2910 1.4507 5.3938 5.8021 2.1926 3.3411 1.0785 2.2502
C8 2.2711 3.5751 4.9593 4.7617 2.2910 1.3638 1.4507 5.8021 5.3938 3.3411 2.1926 2.2502 1.0785
H9 3.5438 2.4116 1.0743 2.3080 4.0569 4.8807 5.3938 5.8021 3.1516 3.7460 5.2764 6.2139 6.8619
H10 3.5438 2.4116 2.3080 1.0743 4.8807 4.0569 5.8021 5.3938 3.1516 5.2764 3.7460 6.8619 6.2139
H11 2.2517 2.8800 3.4835 4.2350 1.0780 3.3759 2.1926 3.3411 3.7460 5.2764 4.3812 2.6530 4.3379
H12 2.2517 2.8800 4.2350 3.4835 3.3759 1.0780 3.3411 2.1926 5.2764 3.7460 4.3812 4.3379 2.6530
H13 3.3197 4.5855 5.6857 5.9905 2.1803 3.3218 1.0785 2.2502 6.2139 6.8619 2.6530 4.3379 2.6886
H14 3.3197 4.5855 5.9905 5.6857 3.3218 2.1803 2.2502 1.0785 6.8619 6.2139 4.3379 2.6530 2.6886
Maximum atom distance is 6.8619Å 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 152.293 C1 C2 C4 152.293
C1 C5 C7 107.491 C1 C6 C8 107.491
C2 C1 C5 126.433 C2 C1 C6 126.433
C2 C3 C4 62.293 C2 C4 C3 62.293
C3 C2 C4 55.414 C5 C1 C6 107.135
C5 C7 C8 108.941 C6 C8 C7 108.941
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 149.434 C2 C4 H10 149.434
C3 C4 H10 148.273 C4 C3 H9 148.273
C5 C7 H13 126.039 C6 C8 H14 126.039
C7 C5 H11 127.391 C7 C8 H14 125.020
C8 C6 H12 127.391 C8 C7 H13 125.020

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