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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

MP3=FULL/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 0.7432   0.7432 0.0000 0.0000
C2 0.0000 0.0000 -0.7432   -0.7432 0.0000 0.0000
C3 -0.4610 1.1115 1.4601   1.4601 1.1115 -0.4610
C4 0.4610 -1.1115 1.4601   1.4601 -1.1115 0.4610
C5 -0.4610 -1.1115 -1.4601   -1.4601 -1.1115 -0.4610
C6 0.4610 1.1115 -1.4601   -1.4601 1.1115 0.4610
C7 -0.4602 1.1122 2.8523   2.8523 1.1122 -0.4602
C8 0.4602 -1.1122 2.8523   2.8523 -1.1122 0.4602
C9 -0.4602 -1.1122 -2.8523   -2.8523 -1.1122 -0.4602
C10 0.4602 1.1122 -2.8523   -2.8523 1.1122 0.4602
C11 0.0000 0.0000 3.5533   3.5533 0.0000 0.0000
C12 0.0000 0.0000 -3.5533   -3.5533 0.0000 0.0000
H13 -0.8482 1.9695 0.9194   0.9194 1.9695 -0.8482
H14 0.8482 -1.9695 0.9194   0.9194 -1.9695 0.8482
H15 -0.8482 -1.9695 -0.9194   -0.9194 -1.9695 -0.8482
H16 0.8482 1.9695 -0.9194   -0.9194 1.9695 0.8482
H17 -0.8210 1.9828 3.3917   3.3917 1.9828 -0.8210
H18 0.8210 -1.9828 3.3917   3.3917 -1.9828 0.8210
H19 -0.8210 -1.9828 -3.3917   -3.3917 -1.9828 -0.8210
H20 0.8210 1.9828 -3.3917   -3.3917 1.9828 0.8210
H21 0.0000 0.0000 4.6389   4.6389 0.0000 0.0000
H22 0.0000 0.0000 -4.6389   -4.6389 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 1.4864 1.4007 1.4007 2.5105 2.5105 2.4284 2.4284 3.7916 3.7916 2.8101 4.2966 2.1516 2.1516 2.7135 2.7135 3.4088 3.4088 4.6586 4.6586 3.8956 5.3821
C2 1.4864 2.5105 2.5105 1.4007 1.4007 3.7916 3.7916 2.4284 2.4284 4.2966 2.8101 2.7135 2.7135 2.1516 2.1516 4.6586 4.6586 3.4088 3.4088 5.3821 3.8956
C3 1.4007 2.5105 2.4066 3.6700 3.0623 1.3922 2.7806 4.8519 4.4097 2.4145 5.1558 1.0855 3.3910 3.9121 2.8482 2.1493 3.8664 5.7657 5.0933 3.3989 6.2165
C4 1.4007 2.5105 2.4066 3.0623 3.6700 2.7806 1.3922 4.4097 4.8519 2.4145 5.1558 3.3910 1.0855 2.8482 3.9121 3.8664 2.1493 5.0933 5.7657 3.3989 6.2165
C5 2.5105 1.4007 3.6700 3.0623 2.4066 4.8519 4.4097 1.3922 2.7806 5.1558 2.4145 3.9121 2.8482 1.0855 3.3910 5.7657 5.0933 2.1493 3.8664 6.2165 3.3989
C6 2.5105 1.4007 3.0623 3.6700 2.4066 4.4097 4.8519 2.7806 1.3922 5.1558 2.4145 2.8482 3.9121 3.3910 1.0855 5.0933 5.7657 3.8664 2.1493 6.2165 3.3989
C7 2.4284 3.7916 1.3922 2.7806 4.8519 4.4097 2.4073 6.1229 5.7784 1.3929 6.5177 2.1498 3.8658 4.8860 4.0833 1.0858 3.3928 6.9782 6.4332 2.1542 7.5872
C8 2.4284 3.7916 2.7806 1.3922 4.4097 4.8519 2.4073 5.7784 6.1229 1.3929 6.5177 3.8658 2.1498 4.0833 4.8860 3.3928 1.0858 6.4332 6.9782 2.1542 7.5872
C9 3.7916 2.4284 4.8519 4.4097 1.3922 2.7806 6.1229 5.7784 2.4073 6.5177 1.3929 4.8860 4.0833 2.1498 3.8658 6.9782 6.4332 1.0858 3.3928 7.5872 2.1542
C10 3.7916 2.4284 4.4097 4.8519 2.7806 1.3922 5.7784 6.1229 2.4073 6.5177 1.3929 4.0833 4.8860 3.8658 2.1498 6.4332 6.9782 3.3928 1.0858 7.5872 2.1542
C11 2.8101 4.2966 2.4145 2.4145 5.1558 5.1558 1.3929 1.3929 6.5177 6.5177 7.1067 3.3965 3.3965 4.9603 4.9603 2.1521 2.1521 7.2690 7.2690 1.0855 8.1922
C12 4.2966 2.8101 5.1558 5.1558 2.4145 2.4145 6.5177 6.5177 1.3929 1.3929 7.1067 4.9603 4.9603 3.3965 3.3965 7.2690 7.2690 2.1521 2.1521 8.1922 1.0855
H13 2.1516 2.7135 1.0855 3.3910 3.9121 2.8482 2.1498 3.8658 4.8860 4.0833 3.3965 4.9603 4.2888 4.3471 2.5019 2.4724 4.9516 5.8487 4.6230 4.2933 5.9576
H14 2.1516 2.7135 3.3910 1.0855 2.8482 3.9121 3.8658 2.1498 4.0833 4.8860 3.3965 4.9603 4.2888 2.5019 4.3471 4.9516 2.4724 4.6230 5.8487 4.2933 5.9576
H15 2.7135 2.1516 3.9121 2.8482 1.0855 3.3910 4.8860 4.0833 2.1498 3.8658 4.9603 3.3965 4.3471 2.5019 4.2888 5.8487 4.6230 2.4724 4.9516 5.9576 4.2933
H16 2.7135 2.1516 2.8482 3.9121 3.3910 1.0855 4.0833 4.8860 3.8658 2.1498 4.9603 3.3965 2.5019 4.3471 4.2888 4.6230 5.8487 4.9516 2.4724 5.9576 4.2933
H17 3.4088 4.6586 2.1493 3.8664 5.7657 5.0933 1.0858 3.3928 6.9782 6.4332 2.1521 7.2690 2.4724 4.9516 5.8487 4.6230 4.2920 7.8574 6.9792 2.4821 8.3123
H18 3.4088 4.6586 3.8664 2.1493 5.0933 5.7657 3.3928 1.0858 6.4332 6.9782 2.1521 7.2690 4.9516 2.4724 4.6230 5.8487 4.2920 6.9792 7.8574 2.4821 8.3123
H19 4.6586 3.4088 5.7657 5.0933 2.1493 3.8664 6.9782 6.4332 1.0858 3.3928 7.2690 2.1521 5.8487 4.6230 2.4724 4.9516 7.8574 6.9792 4.2920 8.3123 2.4821
H20 4.6586 3.4088 5.0933 5.7657 3.8664 2.1493 6.4332 6.9782 3.3928 1.0858 7.2690 2.1521 4.6230 5.8487 4.9516 2.4724 6.9792 7.8574 4.2920 8.3123 2.4821
H21 3.8956 5.3821 3.3989 3.3989 6.2165 6.2165 2.1542 2.1542 7.5872 7.5872 1.0855 8.1922 4.2933 4.2933 5.9576 5.9576 2.4821 2.4821 8.3123 8.3123 9.2777
H22 5.3821 3.8956 6.2165 6.2165 3.3989 3.3989 7.5872 7.5872 2.1542 2.1542 8.1922 1.0855 5.9576 5.9576 4.2933 4.2933 8.3123 8.3123 2.4821 2.4821 9.2777
Maximum atom distance is 9.2777Å 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 120.784 C1 C2 C6 120.784
C1 C3 C7 120.797 C1 C4 C8 120.797
C2 C1 C3 120.784 C2 C1 C4 120.784
C2 C5 C9 120.797 C2 C6 C10 120.797
C3 C1 C4 118.432 C3 C7 C11 120.206
C4 C8 C11 120.206 C5 C2 C6 118.432
C5 C9 C12 120.206 C6 C10 C12 120.206
C7 C11 C8 119.563 C9 C12 C10 119.563
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 119.323 C1 C4 H14 119.323
C2 C5 H15 119.323 C2 C6 H16 119.323
C3 C7 H17 119.796 C4 C8 H18 119.796
C5 C9 H19 119.796 C6 C10 H20 119.796
C7 C3 H13 119.859 C7 C11 H21 120.218
C8 C4 H14 119.859 C8 C11 H21 120.218
C9 C5 H15 119.859 C9 C12 H22 120.218
C10 C6 H16 119.859 C10 C12 H22 120.218
C11 C7 H17 119.998 C11 C8 H18 119.998
C12 C9 H19 119.998 C12 C10 H20 119.998

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