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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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.0406   -0.0406 0.0000 0.0000
C2 0.0000 0.0000 1.3084   1.3084 0.0000 0.0000
C3 0.0000 0.6642 2.5849   2.5849 0.6642 0.0000
C4 0.0000 -0.6642 2.5849   2.5849 -0.6642 0.0000
C5 0.0000 1.1688 -0.9188   -0.9188 1.1688 0.0000
C6 0.0000 -1.1688 -0.9188   -0.9188 -1.1688 0.0000
C7 0.0000 0.7370 -2.2088   -2.2088 0.7370 0.0000
C8 0.0000 -0.7370 -2.2088   -2.2088 -0.7370 0.0000
H9 0.0000 1.6069 3.1220   3.1220 1.6069 0.0000
H10 0.0000 -1.6069 3.1220   3.1220 -1.6069 0.0000
H11 0.0000 2.1955 -0.5585   -0.5585 2.1955 0.0000
H12 0.0000 -2.1955 -0.5585   -0.5585 -2.1955 0.0000
H13 0.0000 1.3441 -3.1109   -3.1109 1.3441 0.0000
H14 0.0000 -1.3441 -3.1109   -3.1109 -1.3441 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3489 2.7082 2.7082 1.4620 1.4620 2.2901 2.2901 3.5474 3.5474 2.2557 2.2557 3.3517 3.3517
C2 1.3489 1.4390 1.4390 2.5152 2.5152 3.5936 3.5936 2.4231 2.4231 2.8819 2.8819 4.6191 4.6191
C3 2.7082 1.4390 1.3285 3.5398 3.9542 4.7942 4.9943 1.0850 2.3338 3.4965 4.2496 5.7362 6.0395
C4 2.7082 1.4390 1.3285 3.9542 3.5398 4.9943 4.7942 2.3338 1.0850 4.2496 3.4965 6.0395 5.7362
C5 1.4620 2.5152 3.5398 3.9542 2.3376 1.3604 2.3014 4.0645 4.9023 1.0880 3.3835 2.1991 3.3347
C6 1.4620 2.5152 3.9542 3.5398 2.3376 2.3014 1.3604 4.9023 4.0645 3.3835 1.0880 3.3347 2.1991
C7 2.2901 3.5936 4.7942 4.9943 1.3604 2.3014 1.4740 5.4013 5.8234 2.2024 3.3649 1.0873 2.2682
C8 2.2901 3.5936 4.9943 4.7942 2.3014 1.3604 1.4740 5.8234 5.4013 3.3649 2.2024 2.2682 1.0873
H9 3.5474 2.4231 1.0850 2.3338 4.0645 4.9023 5.4013 5.8234 3.2138 3.7273 5.2919 6.2385 6.8962
H10 3.5474 2.4231 2.3338 1.0850 4.9023 4.0645 5.8234 5.4013 3.2138 5.2919 3.7273 6.8962 6.2385
H11 2.2557 2.8819 3.4965 4.2496 1.0880 3.3835 2.2024 3.3649 3.7273 5.2919 4.3909 2.6906 4.3638
H12 2.2557 2.8819 4.2496 3.4965 3.3835 1.0880 3.3649 2.2024 5.2919 3.7273 4.3909 4.3638 2.6906
H13 3.3517 4.6191 5.7362 6.0395 2.1991 3.3347 1.0873 2.2682 6.2385 6.8962 2.6906 4.3638 2.6882
H14 3.3517 4.6191 6.0395 5.7362 3.3347 2.1991 2.2682 1.0873 6.8962 6.2385 4.3638 2.6906 2.6882
Maximum atom distance is 6.8962Å 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 152.510 C1 C2 C4 152.510
C1 C5 C7 108.416 C1 C6 C8 108.416
C2 C1 C5 126.921 C2 C1 C6 126.921
C2 C3 C4 62.510 C2 C4 C3 62.510
C3 C2 C4 54.980 C5 C1 C6 106.158
C5 C7 C8 108.505 C6 C8 C7 108.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 123.743 C1 C6 H12 123.743
C2 C3 H9 147.165 C2 C4 H10 147.165
C3 C4 H10 150.325 C4 C3 H9 150.325
C5 C7 H13 127.557 C6 C8 H14 127.557
C7 C5 H11 127.841 C7 C8 H14 123.938
C8 C6 H12 127.841 C8 C7 H13 123.938

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