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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

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Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.0379   -0.0379 0.0000 0.0000
C2 0.0000 0.0000 1.2940   1.2940 0.0000 0.0000
C3 0.0000 0.6499 2.5532   2.5532 0.6499 0.0000
C4 0.0000 -0.6499 2.5532   2.5532 -0.6499 0.0000
C5 0.0000 1.1600 -0.9138   -0.9138 1.1600 0.0000
C6 0.0000 -1.1600 -0.9138   -0.9138 -1.1600 0.0000
C7 0.0000 0.7331 -2.1759   -2.1759 0.7331 0.0000
C8 0.0000 -0.7331 -2.1759   -2.1759 -0.7331 0.0000
H9 0.0000 1.5750 3.0820   3.0820 1.5750 0.0000
H10 0.0000 -1.5750 3.0820   3.0820 -1.5750 0.0000
H11 0.0000 2.1741 -0.5692   -0.5692 2.1741 0.0000
H12 0.0000 -2.1741 -0.5692   -0.5692 -2.1741 0.0000
H13 0.0000 1.3327 -3.0619   -3.0619 1.3327 0.0000
H14 0.0000 -1.3327 -3.0619   -3.0619 -1.3327 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3319 2.6714 2.6714 1.4536 1.4536 2.2602 2.2602 3.4950 3.4950 2.2381 2.2381 3.3046 3.3046
C2 1.3319 1.4171 1.4171 2.4940 2.4940 3.5465 3.5465 2.3828 2.3828 2.8632 2.8632 4.5552 4.5552
C3 2.6714 1.4171 1.2999 3.5043 3.9110 4.7298 4.9272 1.0656 2.2869 3.4745 4.2100 5.6564 5.9548
C4 2.6714 1.4171 1.2999 3.9110 3.5043 4.9272 4.7298 2.2869 1.0656 4.2100 3.4745 5.9548 5.6564
C5 1.4536 2.4940 3.5043 3.9110 2.3201 1.3323 2.2753 4.0174 4.8423 1.0710 3.3519 2.1550 3.2906
C6 1.4536 2.4940 3.9110 3.5043 2.3201 2.2753 1.3323 4.8423 4.0174 3.3519 1.0710 3.2906 2.1550
C7 2.2602 3.5465 4.7298 4.9272 1.3323 2.2753 1.4662 5.3249 5.7423 2.1582 3.3217 1.0698 2.2478
C8 2.2602 3.5465 4.9272 4.7298 2.2753 1.3323 1.4662 5.7423 5.3249 3.3217 2.1582 2.2478 1.0698
H9 3.4950 2.3828 1.0656 2.2869 4.0174 4.8423 5.3249 5.7423 3.1501 3.7000 5.2333 6.1487 6.7973
H10 3.4950 2.3828 2.2869 1.0656 4.8423 4.0174 5.7423 5.3249 3.1501 5.2333 3.7000 6.7973 6.1487
H11 2.2381 2.8632 3.4745 4.2100 1.0710 3.3519 2.1582 3.3217 3.7000 5.2333 4.3482 2.6309 4.3024
H12 2.2381 2.8632 4.2100 3.4745 3.3519 1.0710 3.3217 2.1582 5.2333 3.7000 4.3482 4.3024 2.6309
H13 3.3046 4.5552 5.6564 5.9548 2.1550 3.2906 1.0698 2.2478 6.1487 6.7973 2.6309 4.3024 2.6653
H14 3.3046 4.5552 5.9548 5.6564 3.2906 2.1550 2.2478 1.0698 6.7973 6.1487 4.3024 2.6309 2.6653
Maximum atom distance is 6.7973Å 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 152.700 C1 C2 C4 152.700
C1 C5 C7 108.368 C1 C6 C8 108.368
C2 C1 C5 127.056 C2 C1 C6 127.056
C2 C3 C4 62.700 C2 C4 C3 62.700
C3 C2 C4 54.600 C5 C1 C6 105.888
C5 C7 C8 108.688 C6 C8 C7 108.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 124.173 C1 C6 H12 124.173
C2 C3 H9 147.056 C2 C4 H10 147.056
C3 C4 H10 150.244 C4 C3 H9 150.244
C5 C7 H13 127.226 C6 C8 H14 127.226
C7 C5 H11 127.459 C7 C8 H14 124.086
C8 C6 H12 127.459 C8 C7 H13 124.086

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