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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

PBEPBE/6-31G(2df,p)


Point group is D2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7413   0.7413 0.0000 0.0000
C2 0.0000 0.0000 -0.7413   -0.7413 0.0000 0.0000
C3 -0.3816 1.1466 1.4664   1.4664 1.1466 -0.3816
C4 0.3816 -1.1466 1.4664   1.4664 -1.1466 0.3816
C5 -0.3816 -1.1466 -1.4664   -1.4664 -1.1466 -0.3816
C6 0.3816 1.1466 -1.4664   -1.4664 1.1466 0.3816
C7 -0.3820 1.1470 2.8637   2.8637 1.1470 -0.3820
C8 0.3820 -1.1470 2.8637   2.8637 -1.1470 0.3820
C9 -0.3820 -1.1470 -2.8637   -2.8637 -1.1470 -0.3820
C10 0.3820 1.1470 -2.8637   -2.8637 1.1470 0.3820
C11 0.0000 0.0000 3.5693   3.5693 0.0000 0.0000
C12 0.0000 0.0000 -3.5693   -3.5693 0.0000 0.0000
H13 -0.7086 2.0377 0.9234   0.9234 2.0377 -0.7086
H14 0.7086 -2.0377 0.9234   0.9234 -2.0377 0.7086
H15 -0.7086 -2.0377 -0.9234   -0.9234 -2.0377 -0.7086
H16 0.7086 2.0377 -0.9234   -0.9234 2.0377 0.7086
H17 -0.6908 2.0459 3.4044   3.4044 2.0459 -0.6908
H18 0.6908 -2.0459 3.4044   3.4044 -2.0459 0.6908
H19 -0.6908 -2.0459 -3.4044   -3.4044 -2.0459 -0.6908
H20 0.6908 2.0459 -3.4044   -3.4044 2.0459 0.6908
H21 0.0000 0.0000 4.6624   4.6624 0.0000 0.0000
H22 0.0000 0.0000 -4.6624   -4.6624 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 1.4825 1.4093 1.4093 2.5168 2.5168 2.4425 2.4425 3.8022 3.8022 2.8280 4.3105 2.1650 2.1650 2.7249 2.7249 3.4285 3.4285 4.6743 4.6743 3.9211 5.4036
C2 1.4825 2.5168 2.5168 1.4093 1.4093 3.8022 3.8022 2.4425 2.4425 4.3105 2.8280 2.7249 2.7249 2.1650 2.1650 4.6743 4.6743 3.4285 3.4285 5.4036 3.9211
C3 1.4093 2.5168 2.4169 3.7229 3.0305 1.3973 2.7921 4.9000 4.3969 2.4254 5.1786 1.0935 3.4093 3.9947 2.7737 2.1587 3.8856 5.8320 5.0678 3.4168 6.2468
C4 1.4093 2.5168 2.4169 3.0305 3.7229 2.7921 1.3973 4.3969 4.9000 2.4254 5.1786 3.4093 1.0935 2.7737 3.9947 3.8856 2.1587 5.0678 5.8320 3.4168 6.2468
C5 2.5168 1.4093 3.7229 3.0305 2.4169 4.9000 4.3969 1.3973 2.7921 5.1786 2.4254 3.9947 2.7737 1.0935 3.4093 5.8320 5.0678 2.1587 3.8856 6.2468 3.4168
C6 2.5168 1.4093 3.0305 3.7229 2.4169 4.3969 4.9000 2.7921 1.3973 5.1786 2.4254 2.7737 3.9947 3.4093 1.0935 5.0678 5.8320 3.8856 2.1587 6.2468 3.4168
C7 2.4425 3.8022 1.3973 2.7921 4.9000 4.3969 2.4178 6.1696 5.7780 1.3998 6.5455 2.1598 3.8853 4.9588 4.0403 1.0935 3.4113 7.0411 6.4224 2.1672 7.6225
C8 2.4425 3.8022 2.7921 1.3973 4.3969 4.9000 2.4178 5.7780 6.1696 1.3998 6.5455 3.8853 2.1598 4.0403 4.9588 3.4113 1.0935 6.4224 7.0411 2.1672 7.6225
C9 3.8022 2.4425 4.9000 4.3969 1.3973 2.7921 6.1696 5.7780 2.4178 6.5455 1.3998 4.9588 4.0403 2.1598 3.8853 7.0411 6.4224 1.0935 3.4113 7.6225 2.1672
C10 3.8022 2.4425 4.3969 4.9000 2.7921 1.3973 5.7780 6.1696 2.4178 6.5455 1.3998 4.0403 4.9588 3.8853 2.1598 6.4224 7.0411 3.4113 1.0935 7.6225 2.1672
C11 2.8280 4.3105 2.4254 2.4254 5.1786 5.1786 1.3998 1.3998 6.5455 6.5455 7.1386 3.4139 3.4139 4.9838 4.9838 2.1656 2.1656 7.3003 7.3003 1.0931 8.2317
C12 4.3105 2.8280 5.1786 5.1786 2.4254 2.4254 6.5455 6.5455 1.3998 1.3998 7.1386 4.9838 4.9838 3.4139 3.4139 7.3003 7.3003 2.1656 2.1656 8.2317 1.0931
H13 2.1650 2.7249 1.0935 3.4093 3.9947 2.7737 2.1598 3.8853 4.9588 4.0403 3.4139 4.9838 4.3147 4.4742 2.3279 2.4811 4.9788 5.9502 4.5484 4.3168 5.9879
H14 2.1650 2.7249 3.4093 1.0935 2.7737 3.9947 3.8853 2.1598 4.0403 4.9588 3.4139 4.9838 4.3147 2.3279 4.4742 4.9788 2.4811 4.5484 5.9502 4.3168 5.9879
H15 2.7249 2.1650 3.9947 2.7737 1.0935 3.4093 4.9588 4.0403 2.1598 3.8853 4.9838 3.4139 4.4742 2.3279 4.3147 5.9502 4.5484 2.4811 4.9788 5.9879 4.3168
H16 2.7249 2.1650 2.7737 3.9947 3.4093 1.0935 4.0403 4.9588 3.8853 2.1598 4.9838 3.4139 2.3279 4.4742 4.3147 4.5484 5.9502 4.9788 2.4811 5.9879 4.3168
H17 3.4285 4.6743 2.1587 3.8856 5.8320 5.0678 1.0935 3.4113 7.0411 6.4224 2.1656 7.3003 2.4811 4.9788 5.9502 4.5484 4.3186 7.9436 6.9475 2.4991 8.3507
H18 3.4285 4.6743 3.8856 2.1587 5.0678 5.8320 3.4113 1.0935 6.4224 7.0411 2.1656 7.3003 4.9788 2.4811 4.5484 5.9502 4.3186 6.9475 7.9436 2.4991 8.3507
H19 4.6743 3.4285 5.8320 5.0678 2.1587 3.8856 7.0411 6.4224 1.0935 3.4113 7.3003 2.1656 5.9502 4.5484 2.4811 4.9788 7.9436 6.9475 4.3186 8.3507 2.4991
H20 4.6743 3.4285 5.0678 5.8320 3.8856 2.1587 6.4224 7.0411 3.4113 1.0935 7.3003 2.1656 4.5484 5.9502 4.9788 2.4811 6.9475 7.9436 4.3186 8.3507 2.4991
H21 3.9211 5.4036 3.4168 3.4168 6.2468 6.2468 2.1672 2.1672 7.6225 7.6225 1.0931 8.2317 4.3168 4.3168 5.9879 5.9879 2.4991 2.4991 8.3507 8.3507 9.3248
H22 5.4036 3.9211 6.2468 6.2468 3.4168 3.4168 7.6225 7.6225 2.1672 2.1672 8.2317 1.0931 5.9879 5.9879 4.3168 4.3168 8.3507 8.3507 2.4991 2.4991 9.3248
Maximum atom distance is 9.3248Å 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 120.966 C1 C2 C6 120.966
C1 C3 C7 120.984 C1 C4 C8 120.984
C2 C1 C3 120.966 C2 C1 C4 120.966
C2 C5 C9 120.984 C2 C6 C10 120.984
C3 C1 C4 118.068 C3 C7 C11 120.254
C4 C8 C11 120.254 C5 C2 C6 118.068
C5 C9 C12 120.254 C6 C10 C12 120.254
C7 C11 C8 119.457 C9 C12 C10 119.457
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 119.237 C1 C4 H14 119.237
C2 C5 H15 119.237 C2 C6 H16 119.237
C3 C7 H17 119.653 C4 C8 H18 119.653
C5 C9 H19 119.653 C6 C10 H20 119.653
C7 C3 H13 119.756 C7 C11 H21 120.272
C8 C4 H14 119.756 C8 C11 H21 120.272
C9 C5 H15 119.756 C9 C12 H22 120.272
C10 C6 H16 119.756 C10 C12 H22 120.272
C11 C7 H17 120.091 C11 C8 H18 120.091
C12 C9 H19 120.091 C12 C10 H20 120.091

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