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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

CCSD(T)=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.0447   -0.0447 0.0000 0.0000
C2 0.0000 0.0000 1.3063   1.3063 0.0000 0.0000
C3 0.0000 0.6665 2.5814   2.5814 0.6665 0.0000
C4 0.0000 -0.6665 2.5814   2.5814 -0.6665 0.0000
C5 0.0000 1.1760 -0.9157   -0.9157 1.1760 0.0000
C6 0.0000 -1.1760 -0.9157   -0.9157 -1.1760 0.0000
C7 0.0000 0.7322 -2.2090   -2.2090 0.7322 0.0000
C8 0.0000 -0.7322 -2.2090   -2.2090 -0.7322 0.0000
H9 0.0000 1.5909 3.1464   3.1464 1.5909 0.0000
H10 0.0000 -1.5909 3.1464   3.1464 -1.5909 0.0000
H11 0.0000 2.2069 -0.5682   -0.5682 2.2069 0.0000
H12 0.0000 -2.2069 -0.5682   -0.5682 -2.2069 0.0000
H13 0.0000 1.3533 -3.1029   -3.1029 1.3533 0.0000
H14 0.0000 -1.3533 -3.1029   -3.1029 -1.3533 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3510 2.7093 2.7093 1.4635 1.4635 2.2849 2.2849 3.5656 3.5656 2.2682 2.2682 3.3443 3.3443
C2 1.3510 1.4387 1.4387 2.5141 2.5141 3.5908 3.5908 2.4324 2.4324 2.8956 2.8956 4.6122 4.6122
C3 2.7093 1.4387 1.3329 3.5340 3.9528 4.7908 4.9904 1.0834 2.3270 3.5061 4.2633 5.7256 6.0324
C4 2.7093 1.4387 1.3329 3.9528 3.5340 4.9904 4.7908 2.3270 1.0834 4.2633 3.5061 6.0324 5.7256
C5 1.4635 2.5141 3.5340 3.9528 2.3520 1.3673 2.3052 4.0833 4.9149 1.0879 3.4008 2.1943 3.3438
C6 1.4635 2.5141 3.9528 3.5340 2.3520 2.3052 1.3673 4.9149 4.0833 3.4008 1.0879 3.3438 2.1943
C7 2.2849 3.5908 4.7908 4.9904 1.3673 2.3052 1.4644 5.4238 5.8376 2.2062 3.3661 1.0885 2.2689
C8 2.2849 3.5908 4.9904 4.7908 2.3052 1.3673 1.4644 5.8376 5.4238 3.3661 2.2062 2.2689 1.0885
H9 3.5656 2.4324 1.0834 2.3270 4.0833 4.9149 5.4238 5.8376 3.1818 3.7653 5.3124 6.2538 6.9081
H10 3.5656 2.4324 2.3270 1.0834 4.9149 4.0833 5.8376 5.4238 3.1818 5.3124 3.7653 6.9081 6.2538
H11 2.2682 2.8956 3.5061 4.2633 1.0879 3.4008 2.2062 3.3661 3.7653 5.3124 4.4139 2.6746 4.3703
H12 2.2682 2.8956 4.2633 3.5061 3.4008 1.0879 3.3661 2.2062 5.3124 3.7653 4.4139 4.3703 2.6746
H13 3.3443 4.6122 5.7256 6.0324 2.1943 3.3438 1.0885 2.2689 6.2538 6.9081 2.6746 4.3703 2.7065
H14 3.3443 4.6122 6.0324 5.7256 3.3438 2.1943 2.2689 1.0885 6.9081 6.2538 4.3703 2.6746 2.7065
Maximum atom distance is 6.9081Å 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 152.404 C1 C2 C4 152.404
C1 C5 C7 107.586 C1 C6 C8 107.586
C2 C1 C5 126.527 C2 C1 C6 126.527
C2 C3 C4 62.404 C2 C4 C3 62.404
C3 C2 C4 55.193 C5 C1 C6 106.945
C5 C7 C8 108.942 C6 C8 C7 108.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 124.841 C1 C6 H12 124.841
C2 C3 H9 149.030 C2 C4 H10 149.030
C3 C4 H10 148.566 C4 C3 H9 148.566
C5 C7 H13 126.266 C6 C8 H14 126.266
C7 C5 H11 127.573 C7 C8 H14 124.792
C8 C6 H12 127.573 C8 C7 H13 124.792

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