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Geometry for C8H6 (Calicene) 1A1 C2V

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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 -0.0401   -0.0401 0.0000 0.0000
C2 0.0000 0.0000 1.2956   1.2956 0.0000 0.0000
C3 0.0000 0.6572 2.5650   2.5650 0.6572 0.0000
C4 0.0000 -0.6572 2.5650   2.5650 -0.6572 0.0000
C5 0.0000 1.1629 -0.9140   -0.9140 1.1629 0.0000
C6 0.0000 -1.1629 -0.9140   -0.9140 -1.1629 0.0000
C7 0.0000 0.7336 -2.1881   -2.1881 0.7336 0.0000
C8 0.0000 -0.7336 -2.1881   -2.1881 -0.7336 0.0000
H9 0.0000 1.5910 3.0973   3.0973 1.5910 0.0000
H10 0.0000 -1.5910 3.0973   3.0973 -1.5910 0.0000
H11 0.0000 2.1823 -0.5593   -0.5593 2.1823 0.0000
H12 0.0000 -2.1823 -0.5593   -0.5593 -2.1823 0.0000
H13 0.0000 1.3361 -3.0824   -3.0824 1.3361 0.0000
H14 0.0000 -1.3361 -3.0824   -3.0824 -1.3361 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3358 2.6868 2.6868 1.4546 1.4546 2.2698 2.2698 3.5178 3.5178 2.2432 2.2432 3.3227 3.3227
C2 1.3358 1.4294 1.4294 2.4969 2.4969 3.5601 3.5601 2.4036 2.4036 2.8641 2.8641 4.5774 4.5774
C3 2.6868 1.4294 1.3143 3.5156 3.9263 4.7537 4.9524 1.0749 2.3103 3.4767 4.2218 5.6881 5.9889
C4 2.6868 1.4294 1.3143 3.9263 3.5156 4.9524 4.7537 2.3103 1.0749 4.2218 3.4767 5.9889 5.6881
C5 1.4546 2.4969 3.5156 3.9263 2.3257 1.3445 2.2847 4.0341 4.8656 1.0794 3.3639 2.1753 3.3086
C6 1.4546 2.4969 3.9263 3.5156 2.3257 2.2847 1.3445 4.8656 4.0341 3.3639 1.0794 3.3086 2.1753
C7 2.2698 3.5601 4.7537 4.9524 1.3445 2.2847 1.4672 5.3545 5.7740 2.1798 3.3399 1.0784 2.2546
C8 2.2698 3.5601 4.9524 4.7537 2.2847 1.3445 1.4672 5.7740 5.3545 3.3399 2.1798 2.2546 1.0784
H9 3.5178 2.4036 1.0749 2.3103 4.0341 4.8656 5.3545 5.7740 3.1820 3.7041 5.2544 6.1850 6.8379
H10 3.5178 2.4036 2.3103 1.0749 4.8656 4.0341 5.7740 5.3545 3.1820 5.2544 3.7041 6.8379 6.1850
H11 2.2432 2.8641 3.4767 4.2218 1.0794 3.3639 2.1798 3.3399 3.7041 5.2544 4.3646 2.6612 4.3295
H12 2.2432 2.8641 4.2218 3.4767 3.3639 1.0794 3.3399 2.1798 5.2544 3.7041 4.3646 4.3295 2.6612
H13 3.3227 4.5774 5.6881 5.9889 2.1753 3.3086 1.0784 2.2546 6.1850 6.8379 2.6612 4.3295 2.6721
H14 3.3227 4.5774 5.9889 5.6881 3.3086 2.1753 2.2546 1.0784 6.8379 6.1850 4.3295 2.6612 2.6721
Maximum atom distance is 6.8379Å 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 152.630 C1 C2 C4 152.630
C1 C5 C7 108.304 C1 C6 C8 108.304
C2 C1 C5 126.924 C2 C1 C6 126.924
C2 C3 C4 62.630 C2 C4 C3 62.630
C3 C2 C4 54.741 C5 C1 C6 106.152
C5 C7 C8 108.620 C6 C8 C7 108.620
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 123.893 C1 C6 H12 123.893
C2 C3 H9 147.053 C2 C4 H10 147.053
C3 C4 H10 150.318 C4 C3 H9 150.318
C5 C7 H13 127.415 C6 C8 H14 127.415
C7 C5 H11 127.803 C7 C8 H14 123.966
C8 C6 H12 127.803 C8 C7 H13 123.966

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