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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

mPW1PW91/6-31G


Point group is D2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7408   0.7408 0.0000 0.0000
C2 0.0000 0.0000 -0.7408   -0.7408 0.0000 0.0000
C3 -0.3993 1.1376 1.4609   1.4609 1.1376 -0.3993
C4 0.3993 -1.1376 1.4609   1.4609 -1.1376 0.3993
C5 -0.3993 -1.1376 -1.4609   -1.4609 -1.1376 -0.3993
C6 0.3993 1.1376 -1.4609   -1.4609 1.1376 0.3993
C7 -0.3983 1.1381 2.8546   2.8546 1.1381 -0.3983
C8 0.3983 -1.1381 2.8546   2.8546 -1.1381 0.3983
C9 -0.3983 -1.1381 -2.8546   -2.8546 -1.1381 -0.3983
C10 0.3983 1.1381 -2.8546   -2.8546 1.1381 0.3983
C11 0.0000 0.0000 3.5576   3.5576 0.0000 0.0000
C12 0.0000 0.0000 -3.5576   -3.5576 0.0000 0.0000
H13 -0.7369 2.0162 0.9227   0.9227 2.0162 -0.7369
H14 0.7369 -2.0162 0.9227   0.9227 -2.0162 0.7369
H15 -0.7369 -2.0162 -0.9227   -0.9227 -2.0162 -0.7369
H16 0.7369 2.0162 -0.9227   -0.9227 2.0162 0.7369
H17 -0.7175 2.0239 3.3918   3.3918 2.0239 -0.7175
H18 0.7175 -2.0239 3.3918   3.3918 -2.0239 0.7175
H19 -0.7175 -2.0239 -3.3918   -3.3918 -2.0239 -0.7175
H20 0.7175 2.0239 -3.3918   -3.3918 2.0239 0.7175
H21 0.0000 0.0000 4.6413   4.6413 0.0000 0.0000
H22 0.0000 0.0000 -4.6413   -4.6413 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 1.4816 1.4043 1.4043 2.5102 2.5102 2.4335 2.4335 3.7922 3.7922 2.8168 4.2983 2.1543 2.1543 2.7157 2.7157 3.4116 3.4116 4.6572 4.6572 3.9005 5.3821
C2 1.4816 2.5102 2.5102 1.4043 1.4043 3.7922 3.7922 2.4335 2.4335 4.2983 2.8168 2.7157 2.7157 2.1543 2.1543 4.6572 4.6572 3.4116 3.4116 5.3821 3.9005
C3 1.4043 2.5102 2.4112 3.7032 3.0290 1.3936 2.7851 4.8788 4.3886 2.4185 5.1613 1.0842 3.3951 3.9676 2.7829 2.1482 3.8691 5.8005 5.0578 3.4012 6.2202
C4 1.4043 2.5102 2.4112 3.0290 3.7032 2.7851 1.3936 4.3886 4.8788 2.4185 5.1613 3.3951 1.0842 2.7829 3.9676 3.8691 2.1482 5.0578 5.8005 3.4012 6.2202
C5 2.5102 1.4043 3.7032 3.0290 2.4112 4.8788 4.3886 1.3936 2.7851 5.1613 2.4185 3.9676 2.7829 1.0842 3.3951 5.8005 5.0578 2.1482 3.8691 6.2202 3.4012
C6 2.5102 1.4043 3.0290 3.7032 2.4112 4.3886 4.8788 2.7851 1.3936 5.1613 2.4185 2.7829 3.9676 3.3951 1.0842 5.0578 5.8005 3.8691 2.1482 6.2202 3.4012
C7 2.4335 3.7922 1.3936 2.7851 4.8788 4.3886 2.4115 6.1462 5.7645 1.3957 6.5245 2.1489 3.8691 4.9327 4.0408 1.0841 3.3958 7.0084 6.4067 2.1555 7.5923
C8 2.4335 3.7922 2.7851 1.3936 4.3886 4.8788 2.4115 5.7645 6.1462 1.3957 6.5245 3.8691 2.1489 4.0408 4.9327 3.3958 1.0841 6.4067 7.0084 2.1555 7.5923
C9 3.7922 2.4335 4.8788 4.3886 1.3936 2.7851 6.1462 5.7645 2.4115 6.5245 1.3957 4.9327 4.0408 2.1489 3.8691 7.0084 6.4067 1.0841 3.3958 7.5923 2.1555
C10 3.7922 2.4335 4.3886 4.8788 2.7851 1.3936 5.7645 6.1462 2.4115 6.5245 1.3957 4.0408 4.9327 3.8691 2.1489 6.4067 7.0084 3.3958 1.0841 7.5923 2.1555
C11 2.8168 4.2983 2.4185 2.4185 5.1613 5.1613 1.3957 1.3957 6.5245 6.5245 7.1151 3.3985 3.3985 4.9680 4.9680 2.1537 2.1537 7.2735 7.2735 1.0838 8.1989
C12 4.2983 2.8168 5.1613 5.1613 2.4185 2.4185 6.5245 6.5245 1.3957 1.3957 7.1151 4.9680 4.9680 3.3985 3.3985 7.2735 7.2735 2.1537 2.1537 8.1989 1.0838
H13 2.1543 2.7157 1.0842 3.3951 3.9676 2.7829 2.1489 3.8691 4.9327 4.0408 3.3985 4.9680 4.2932 4.4346 2.3617 2.4691 4.9531 5.9108 4.5530 4.2937 5.9638
H14 2.1543 2.7157 3.3951 1.0842 2.7829 3.9676 3.8691 2.1489 4.0408 4.9327 3.3985 4.9680 4.2932 2.3617 4.4346 4.9531 2.4691 4.5530 5.9108 4.2937 5.9638
H15 2.7157 2.1543 3.9676 2.7829 1.0842 3.3951 4.9327 4.0408 2.1489 3.8691 4.9680 3.3985 4.4346 2.3617 4.2932 5.9108 4.5530 2.4691 4.9531 5.9638 4.2937
H16 2.7157 2.1543 2.7829 3.9676 3.3951 1.0842 4.0408 4.9327 3.8691 2.1489 4.9680 3.3985 2.3617 4.4346 4.2932 4.5530 5.9108 4.9531 2.4691 5.9638 4.2937
H17 3.4116 4.6572 2.1482 3.8691 5.8005 5.0578 1.0841 3.3958 7.0084 6.4067 2.1537 7.2735 2.4691 4.9531 5.9108 4.5530 4.2947 7.8995 6.9336 2.4844 8.3151
H18 3.4116 4.6572 3.8691 2.1482 5.0578 5.8005 3.3958 1.0841 6.4067 7.0084 2.1537 7.2735 4.9531 2.4691 4.5530 5.9108 4.2947 6.9336 7.8995 2.4844 8.3151
H19 4.6572 3.4116 5.8005 5.0578 2.1482 3.8691 7.0084 6.4067 1.0841 3.3958 7.2735 2.1537 5.9108 4.5530 2.4691 4.9531 7.8995 6.9336 4.2947 8.3151 2.4844
H20 4.6572 3.4116 5.0578 5.8005 3.8691 2.1482 6.4067 7.0084 3.3958 1.0841 7.2735 2.1537 4.5530 5.9108 4.9531 2.4691 6.9336 7.8995 4.2947 8.3151 2.4844
H21 3.9005 5.3821 3.4012 3.4012 6.2202 6.2202 2.1555 2.1555 7.5923 7.5923 1.0838 8.1989 4.2937 4.2937 5.9638 5.9638 2.4844 2.4844 8.3151 8.3151 9.2827
H22 5.3821 3.9005 6.2202 6.2202 3.4012 3.4012 7.5923 7.5923 2.1555 2.1555 8.1989 1.0838 5.9638 5.9638 4.2937 4.2937 8.3151 8.3151 2.4844 2.4844 9.2827
Maximum atom distance is 9.2827Å 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 120.851 C1 C2 C6 120.851
C1 C3 C7 120.856 C1 C4 C8 120.856
C2 C1 C3 120.851 C2 C1 C4 120.851
C2 C5 C9 120.856 C2 C6 C10 120.856
C3 C1 C4 118.298 C3 C7 C11 120.238
C4 C8 C11 120.238 C5 C2 C6 118.298
C5 C9 C12 120.238 C6 C10 C12 120.238
C7 C11 C8 119.514 C9 C12 C10 119.514
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 119.366 C1 C4 H14 119.366
C2 C5 H15 119.366 C2 C6 H16 119.366
C3 C7 H17 119.709 C4 C8 H18 119.709
C5 C9 H19 119.709 C6 C10 H20 119.709
C7 C3 H13 119.758 C7 C11 H21 120.243
C8 C4 H14 119.758 C8 C11 H21 120.243
C9 C5 H15 119.758 C9 C12 H22 120.243
C10 C6 H16 119.758 C10 C12 H22 120.243
C11 C7 H17 120.050 C11 C8 H18 120.050
C12 C9 H19 120.050 C12 C10 H20 120.050

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