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Geometry for C12H8 (biphenylene) 1Ag D2H

1910171554
InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H INChIKey=IFVTZJHWGZSXFD-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7091 0.7533   0.7533 0.7091 -0.0000
C2 0.0000 0.7091 -0.7533   -0.7533 0.7091 -0.0000
C3 0.0000 -0.7091 0.7533   0.7533 -0.7091 0.0000
C4 0.0000 -0.7091 -0.7533   -0.7533 -0.7091 0.0000
C5 0.0000 1.4394 1.9095   1.9095 1.4394 -0.0000
C6 0.0000 0.6920 3.1113   3.1113 0.6920 -0.0000
C7 0.0000 -0.6920 3.1113   3.1113 -0.6920 0.0000
C8 0.0000 -1.4394 1.9095   1.9095 -1.4394 0.0000
C9 0.0000 1.4394 -1.9095   -1.9095 1.4394 -0.0000
C10 0.0000 0.6920 -3.1113   -3.1113 0.6920 -0.0000
C11 0.0000 -0.6920 -3.1113   -3.1113 -0.6920 0.0000
C12 0.0000 -1.4394 -1.9095   -1.9095 -1.4394 0.0000
H13 0.0000 2.5206 1.9303   1.9303 2.5206 -0.0000
H14 0.0000 1.2174 4.0571   4.0571 1.2174 -0.0000
H15 0.0000 -1.2174 4.0571   4.0571 -1.2174 0.0000
H16 0.0000 -2.5206 1.9303   1.9303 -2.5206 0.0000
H17 0.0000 2.5206 -1.9303   -1.9303 2.5206 -0.0000
H18 0.0000 1.2174 -4.0571   -4.0571 1.2174 -0.0000
H19 0.0000 -1.2174 -4.0571   -4.0571 -1.2174 0.0000
H20 0.0000 -2.5206 -1.9303   -1.9303 -2.5206 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5065 1.4183 2.0691 1.3675 2.3581 2.7429 2.4399 2.7611 3.8647 4.1108 3.4215 2.1603 3.3427 3.8245 3.4376 3.2377 4.8371 5.1818 4.1991
C2 1.5065 2.0691 1.4183 2.7611 3.8647 4.1108 3.4215 1.3675 2.3581 2.7429 2.4399 3.2377 4.8371 5.1818 4.1991 2.1603 3.3427 3.8245 3.4376
C3 1.4183 2.0691 1.5065 2.4399 2.7429 2.3581 1.3675 3.4215 4.1108 3.8647 2.7611 3.4376 3.8245 3.3427 2.1603 4.1991 5.1818 4.8371 3.2377
C4 2.0691 1.4183 1.5065 3.4215 4.1108 3.8647 2.7611 2.4399 2.7429 2.3581 1.3675 4.1991 5.1818 4.8371 3.2377 3.4376 3.8245 3.3427 2.1603
C5 1.3675 2.7611 2.4399 3.4215 1.4153 2.4469 2.8788 3.8190 5.0762 5.4545 4.7825 1.0814 2.1590 3.4163 3.9601 3.9891 5.9707 6.5314 5.5159
C6 2.3581 3.8647 2.7429 4.1108 1.4153 1.3839 2.4469 5.0762 6.2227 6.3747 5.4545 2.1769 1.0819 2.1308 3.4228 5.3630 7.1877 7.4184 5.9782
C7 2.7429 4.1108 2.3581 3.8647 2.4469 1.3839 1.4153 5.4545 6.3747 6.2227 5.0762 3.4228 2.1308 1.0819 2.1769 5.9782 7.4184 7.1877 5.3630
C8 2.4399 3.4215 1.3675 2.7611 2.8788 2.4469 1.4153 4.7825 5.4545 5.0762 3.8190 3.9601 3.4163 2.1590 1.0814 5.5159 6.5314 5.9707 3.9891
C9 2.7611 1.3675 3.4215 2.4399 3.8190 5.0762 5.4545 4.7825 1.4153 2.4469 2.8788 3.9891 5.9707 6.5314 5.5159 1.0814 2.1590 3.4163 3.9601
C10 3.8647 2.3581 4.1108 2.7429 5.0762 6.2227 6.3747 5.4545 1.4153 1.3839 2.4469 5.3630 7.1877 7.4184 5.9782 2.1769 1.0819 2.1308 3.4228
C11 4.1108 2.7429 3.8647 2.3581 5.4545 6.3747 6.2227 5.0762 2.4469 1.3839 1.4153 5.9782 7.4184 7.1877 5.3630 3.4228 2.1308 1.0819 2.1769
C12 3.4215 2.4399 2.7611 1.3675 4.7825 5.4545 5.0762 3.8190 2.8788 2.4469 1.4153 5.5159 6.5314 5.9707 3.9891 3.9601 3.4163 2.1590 1.0814
H13 2.1603 3.2377 3.4376 4.1991 1.0814 2.1769 3.4228 3.9601 3.9891 5.3630 5.9782 5.5159 2.4943 4.3007 5.0413 3.8606 6.1276 7.0584 6.3497
H14 3.3427 4.8371 3.8245 5.1818 2.1590 1.0819 2.1308 3.4163 5.9707 7.1877 7.4184 6.5314 2.4943 2.4348 4.3007 6.1276 8.1142 8.4716 7.0584
H15 3.8245 5.1818 3.3427 4.8371 3.4163 2.1308 1.0819 2.1590 6.5314 7.4184 7.1877 5.9707 4.3007 2.4348 2.4943 7.0584 8.4716 8.1142 6.1276
H16 3.4376 4.1991 2.1603 3.2377 3.9601 3.4228 2.1769 1.0814 5.5159 5.9782 5.3630 3.9891 5.0413 4.3007 2.4943 6.3497 7.0584 6.1276 3.8606
H17 3.2377 2.1603 4.1991 3.4376 3.9891 5.3630 5.9782 5.5159 1.0814 2.1769 3.4228 3.9601 3.8606 6.1276 7.0584 6.3497 2.4943 4.3007 5.0413
H18 4.8371 3.3427 5.1818 3.8245 5.9707 7.1877 7.4184 6.5314 2.1590 1.0819 2.1308 3.4163 6.1276 8.1142 8.4716 7.0584 2.4943 2.4348 4.3007
H19 5.1818 3.8245 4.8371 3.3427 6.5314 7.4184 7.1877 5.9707 3.4163 2.1308 1.0819 2.1590 7.0584 8.4716 8.1142 6.1276 4.3007 2.4348 2.4943
H20 4.1991 3.4376 3.2377 2.1603 5.5159 5.9782 5.3630 3.9891 3.9601 3.4228 2.1769 1.0814 6.3497 7.0584 6.1276 3.8606 5.0413 4.3007 2.4943
Maximum atom distance is 8.4716Å between atoms H14 and H19.
picture of biphenylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C2 C9 147.724
C1 C3 C4 90.000 C1 C3 C8 122.276
C1 C5 C6 115.847 C2 C1 C3 90.000
C2 C1 C5 147.724 C2 C4 C3 90.000
C2 C4 C12 122.276 C2 C9 C10 115.847
C3 C1 C5 122.276 C3 C4 C12 147.724
C3 C8 C7 115.847 C4 C2 C9 122.276
C4 C3 C8 147.724 C4 C12 C11 115.847
C5 C6 C7 121.877 C6 C7 C8 121.877
C9 C10 C11 121.877 C10 C11 C12 121.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.377 C2 C9 H17 123.377
C3 C8 H16 123.377 C4 C12 H20 123.377
C5 C6 H14 119.066 C6 C5 H13 120.776
C6 C7 H15 119.056 C7 C6 H14 119.056
C7 C8 H16 120.776 C8 C7 H15 119.066
C9 C10 H18 119.066 C10 C9 H17 120.776
C10 C11 H19 119.056 C11 C10 H18 119.056
C11 C12 H20 120.776 C12 C11 H19 119.066

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