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Geometry for C12H10 (biphenyl) 1A D2

1910171554
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H INChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is D2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7443   0.7443 0.0000 0.0000
C2 0.0000 0.0000 -0.7443   -0.7443 0.0000 0.0000
C3 -0.4581 1.0975 1.4603   1.4603 1.0975 -0.4581
C4 0.4581 -1.0975 1.4603   1.4603 -1.0975 0.4581
C5 -0.4581 -1.0975 -1.4603   -1.4603 -1.0975 -0.4581
C6 0.4581 1.0975 -1.4603   -1.4603 1.0975 0.4581
C7 -0.4594 1.0979 2.8394   2.8394 1.0979 -0.4594
C8 0.4594 -1.0979 2.8394   2.8394 -1.0979 0.4594
C9 -0.4594 -1.0979 -2.8394   -2.8394 -1.0979 -0.4594
C10 0.4594 1.0979 -2.8394   -2.8394 1.0979 0.4594
C11 0.0000 0.0000 3.5351   3.5351 0.0000 0.0000
C12 0.0000 0.0000 -3.5351   -3.5351 0.0000 0.0000
H13 -0.8357 1.9495 0.9325   0.9325 1.9495 -0.8357
H14 0.8357 -1.9495 0.9325   0.9325 -1.9495 0.8357
H15 -0.8357 -1.9495 -0.9325   -0.9325 -1.9495 -0.8357
H16 0.8357 1.9495 -0.9325   -0.9325 1.9495 0.8357
H17 -0.8120 1.9595 3.3715   3.3715 1.9595 -0.8120
H18 0.8120 -1.9595 3.3715   3.3715 -1.9595 0.8120
H19 -0.8120 -1.9595 -3.3715   -3.3715 -1.9595 -0.8120
H20 0.8120 1.9595 -3.3715   -3.3715 1.9595 0.8120
H21 0.0000 0.0000 4.6070   4.6070 0.0000 0.0000
H22 0.0000 0.0000 -4.6070   -4.6070 0.0000 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 H21 H22
C1 1.4886 1.3882 1.3882 2.5049 2.5049 2.4095 2.4095 3.7761 3.7761 2.7907 4.2794 2.1294 2.1294 2.7038 2.7038 3.3765 3.3765 4.6302 4.6302 3.8627 5.3513
C2 1.4886 2.5049 2.5049 1.3882 1.3882 3.7761 3.7761 2.4095 2.4095 4.2794 2.7907 2.7038 2.7038 2.1294 2.1294 4.6302 4.6302 3.3765 3.3765 5.3513 3.8627
C3 1.3882 2.5049 2.3786 3.6535 3.0610 1.3791 2.7502 4.8277 4.3965 2.3914 5.1350 1.0710 3.3521 3.8926 2.8505 2.1262 3.8224 5.7285 5.0697 3.3639 6.1828
C4 1.3882 2.5049 2.3786 3.0610 3.6535 2.7502 1.3791 4.3965 4.8277 2.3914 5.1350 3.3521 1.0710 2.8505 3.8926 3.8224 2.1262 5.0697 5.7285 3.3639 6.1828
C5 2.5049 1.3882 3.6535 3.0610 2.3786 4.8277 4.3965 1.3791 2.7502 5.1350 2.3914 3.8926 2.8505 1.0710 3.3521 5.7285 5.0697 2.1262 3.8224 6.1828 3.3639
C6 2.5049 1.3882 3.0610 3.6535 2.3786 4.3965 4.8277 2.7502 1.3791 5.1350 2.3914 2.8505 3.8926 3.3521 1.0710 5.0697 5.7285 3.8224 2.1262 6.1828 3.3639
C7 2.4095 3.7761 1.3791 2.7502 4.8277 4.3965 2.3802 6.0884 5.7526 1.3785 6.4846 2.1220 3.8209 4.8636 4.0779 1.0723 3.3536 6.9315 6.3979 2.1310 7.5409
C8 2.4095 3.7761 2.7502 1.3791 4.3965 4.8277 2.3802 5.7526 6.0884 1.3785 6.4846 3.8209 2.1220 4.0779 4.8636 3.3536 1.0723 6.3979 6.9315 2.1310 7.5409
C9 3.7761 2.4095 4.8277 4.3965 1.3791 2.7502 6.0884 5.7526 2.3802 6.4846 1.3785 4.8636 4.0779 2.1220 3.8209 6.9315 6.3979 1.0723 3.3536 7.5409 2.1310
C10 3.7761 2.4095 4.3965 4.8277 2.7502 1.3791 5.7526 6.0884 2.3802 6.4846 1.3785 4.0779 4.8636 3.8209 2.1220 6.3979 6.9315 3.3536 1.0723 7.5409 2.1310
C11 2.7907 4.2794 2.3914 2.3914 5.1350 5.1350 1.3785 1.3785 6.4846 6.4846 7.0701 3.3574 3.3574 4.9455 4.9455 2.1273 2.1273 7.2249 7.2249 1.0719 8.1421
C12 4.2794 2.7907 5.1350 5.1350 2.3914 2.3914 6.4846 6.4846 1.3785 1.3785 7.0701 4.9455 4.9455 3.3574 3.3574 7.2249 7.2249 2.1273 2.1273 8.1421 1.0719
H13 2.1294 2.7038 1.0710 3.3521 3.8926 2.8505 2.1220 3.8209 4.8636 4.0779 3.3574 4.9455 4.2420 4.3220 2.5043 2.4391 4.8932 5.8142 4.6086 4.2427 5.9317
H14 2.1294 2.7038 3.3521 1.0710 2.8505 3.8926 3.8209 2.1220 4.0779 4.8636 3.3574 4.9455 4.2420 2.5043 4.3220 4.8932 2.4391 4.6086 5.8142 4.2427 5.9317
H15 2.7038 2.1294 3.8926 2.8505 1.0710 3.3521 4.8636 4.0779 2.1220 3.8209 4.9455 3.3574 4.3220 2.5043 4.2420 5.8142 4.6086 2.4391 4.8932 5.9317 4.2427
H16 2.7038 2.1294 2.8505 3.8926 3.3521 1.0710 4.0779 4.8636 3.8209 2.1220 4.9455 3.3574 2.5043 4.3220 4.2420 4.6086 5.8142 4.8932 2.4391 5.9317 4.2427
H17 3.3765 4.6302 2.1262 3.8224 5.7285 5.0697 1.0723 3.3536 6.9315 6.3979 2.1273 7.2249 2.4391 4.8932 5.8142 4.6086 4.2421 7.7991 6.9358 2.4547 8.2556
H18 3.3765 4.6302 3.8224 2.1262 5.0697 5.7285 3.3536 1.0723 6.3979 6.9315 2.1273 7.2249 4.8932 2.4391 4.6086 5.8142 4.2421 6.9358 7.7991 2.4547 8.2556
H19 4.6302 3.3765 5.7285 5.0697 2.1262 3.8224 6.9315 6.3979 1.0723 3.3536 7.2249 2.1273 5.8142 4.6086 2.4391 4.8932 7.7991 6.9358 4.2421 8.2556 2.4547
H20 4.6302 3.3765 5.0697 5.7285 3.8224 2.1262 6.3979 6.9315 3.3536 1.0723 7.2249 2.1273 4.6086 5.8142 4.8932 2.4391 6.9358 7.7991 4.2421 8.2556 2.4547
H21 3.8627 5.3513 3.3639 3.3639 6.1828 6.1828 2.1310 2.1310 7.5409 7.5409 1.0719 8.1421 4.2427 4.2427 5.9317 5.9317 2.4547 2.4547 8.2556 8.2556 9.2140
H22 5.3513 3.8627 6.1828 6.1828 3.3639 3.3639 7.5409 7.5409 2.1310 2.1310 8.1421 1.0719 5.9317 5.9317 4.2427 4.2427 8.2556 8.2556 2.4547 2.4547 9.2140
Maximum atom distance is 9.2140Å between atoms H21 and H22.
picture of biphenyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 121.049 C1 C2 C6 121.049
C1 C3 C7 121.084 C1 C4 C8 121.084
C2 C1 C3 121.049 C2 C1 C4 121.049
C2 C5 C9 121.084 C2 C6 C10 121.084
C3 C1 C4 117.901 C3 C7 C11 120.274
C4 C8 C11 120.274 C5 C2 C6 117.901
C5 C9 C12 120.274 C6 C10 C12 120.274
C7 C11 C8 119.382 C9 C12 C10 119.382
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 119.412 C1 C4 H14 119.412
C2 C5 H15 119.412 C2 C6 H16 119.412
C3 C7 H17 119.787 C4 C8 H18 119.787
C5 C9 H19 119.787 C6 C10 H20 119.787
C7 C3 H13 119.491 C7 C11 H21 120.309
C8 C4 H14 119.491 C8 C11 H21 120.309
C9 C5 H15 119.491 C9 C12 H22 120.309
C10 C6 H16 119.491 C10 C12 H22 120.309
C11 C7 H17 119.938 C11 C8 H18 119.938
C12 C9 H19 119.938 C12 C10 H20 119.938

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