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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/aug-cc-pVDZ


Point group is D2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7464   0.7464 0.0000 0.0000
C2 0.0000 0.0000 -0.7464   -0.7464 0.0000 0.0000
C3 -0.4734 1.1008 1.4609   1.4609 1.1008 -0.4734
C4 0.4734 -1.1008 1.4609   1.4609 -1.1008 0.4734
C5 -0.4734 -1.1008 -1.4609   -1.4609 -1.1008 -0.4734
C6 0.4734 1.1008 -1.4609   -1.4609 1.1008 0.4734
C7 -0.4735 1.1015 2.8490   2.8490 1.1015 -0.4735
C8 0.4735 -1.1015 2.8490   2.8490 -1.1015 0.4735
C9 -0.4735 -1.1015 -2.8490   -2.8490 -1.1015 -0.4735
C10 0.4735 1.1015 -2.8490   -2.8490 1.1015 0.4735
C11 0.0000 0.0000 3.5493   3.5493 0.0000 0.0000
C12 0.0000 0.0000 -3.5493   -3.5493 0.0000 0.0000
H13 -0.8628 1.9563 0.9289   0.9289 1.9563 -0.8628
H14 0.8628 -1.9563 0.9289   0.9289 -1.9563 0.8628
H15 -0.8628 -1.9563 -0.9289   -0.9289 -1.9563 -0.8628
H16 0.8628 1.9563 -0.9289   -0.9289 1.9563 0.8628
H17 -0.8512 1.9615 3.3835   3.3835 1.9615 -0.8512
H18 0.8512 -1.9615 3.3835   3.3835 -1.9615 0.8512
H19 -0.8512 -1.9615 -3.3835   -3.3835 -1.9615 -0.8512
H20 0.8512 1.9615 -3.3835   -3.3835 1.9615 0.8512
H21 0.0000 0.0000 4.6298   4.6298 0.0000 0.0000
H22 0.0000 0.0000 -4.6298   -4.6298 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 1.4927 1.3952 1.3952 2.5116 2.5116 2.4204 2.4204 3.7900 3.7900 2.8029 4.2957 2.1459 2.1459 2.7163 2.7163 3.3950 3.3950 4.6505 4.6505 3.8834 5.3761
C2 1.4927 2.5116 2.5116 1.3952 1.3952 3.7900 3.7900 2.4204 2.4204 4.2957 2.8029 2.7163 2.7163 2.1459 2.1459 4.6505 4.6505 3.3950 3.3950 5.3761 3.8834
C3 1.3952 2.5116 2.3966 3.6585 3.0714 1.3881 2.7701 4.8400 4.4127 2.4078 5.1515 1.0801 3.3786 3.8999 2.8685 2.1400 3.8508 5.7436 5.0954 3.3879 6.2074
C4 1.3952 2.5116 2.3966 3.0714 3.6585 2.7701 1.3881 4.4127 4.8400 2.4078 5.1515 3.3786 1.0801 2.8685 3.8999 3.8508 2.1400 5.0954 5.7436 3.3879 6.2074
C5 2.5116 1.3952 3.6585 3.0714 2.3966 4.8400 4.4127 1.3881 2.7701 5.1515 2.4078 3.8999 2.8685 1.0801 3.3786 5.7436 5.0954 2.1400 3.8508 6.2074 3.3879
C6 2.5116 1.3952 3.0714 3.6585 2.3966 4.4127 4.8400 2.7701 1.3881 5.1515 2.4078 2.8685 3.8999 3.3786 1.0801 5.0954 5.7436 3.8508 2.1400 6.2074 3.3879
C7 2.4204 3.7900 1.3881 2.7701 4.8400 4.4127 2.3979 6.1091 5.7762 1.3885 6.5097 2.1376 3.8500 4.8759 4.0974 1.0807 3.3796 6.9547 6.4295 2.1467 7.5743
C8 2.4204 3.7900 2.7701 1.3881 4.4127 4.8400 2.3979 5.7762 6.1091 1.3885 6.5097 3.8500 2.1376 4.0974 4.8759 3.3796 1.0807 6.4295 6.9547 2.1467 7.5743
C9 3.7900 2.4204 4.8400 4.4127 1.3881 2.7701 6.1091 5.7762 2.3979 6.5097 1.3885 4.8759 4.0974 2.1376 3.8500 6.9547 6.4295 1.0807 3.3796 7.5743 2.1467
C10 3.7900 2.4204 4.4127 4.8400 2.7701 1.3881 5.7762 6.1091 2.3979 6.5097 1.3885 4.0974 4.8759 3.8500 2.1376 6.4295 6.9547 3.3796 1.0807 7.5743 2.1467
C11 2.8029 4.2957 2.4078 2.4078 5.1515 5.1515 1.3885 1.3885 6.5097 6.5097 7.0986 3.3821 3.3821 4.9624 4.9624 2.1446 2.1446 7.2550 7.2550 1.0804 8.1791
C12 4.2957 2.8029 5.1515 5.1515 2.4078 2.4078 6.5097 6.5097 1.3885 1.3885 7.0986 4.9624 4.9624 3.3821 3.3821 7.2550 7.2550 2.1446 2.1446 8.1791 1.0804
H13 2.1459 2.7163 1.0801 3.3786 3.8999 2.8685 2.1376 3.8500 4.8759 4.0974 3.3821 4.9624 4.2763 4.3313 2.5355 2.4547 4.9307 5.8263 4.6405 4.2741 5.9556
H14 2.1459 2.7163 3.3786 1.0801 2.8685 3.8999 3.8500 2.1376 4.0974 4.8759 3.3821 4.9624 4.2763 2.5355 4.3313 4.9307 2.4547 4.6405 5.8263 4.2741 5.9556
H15 2.7163 2.1459 3.8999 2.8685 1.0801 3.3786 4.8759 4.0974 2.1376 3.8500 4.9624 3.3821 4.3313 2.5355 4.2763 5.8263 4.6405 2.4547 4.9307 5.9556 4.2741
H16 2.7163 2.1459 2.8685 3.8999 3.3786 1.0801 4.0974 4.8759 3.8500 2.1376 4.9624 3.3821 2.5355 4.3313 4.2763 4.6405 5.8263 4.9307 2.4547 5.9556 4.2741
H17 3.3950 4.6505 2.1400 3.8508 5.7436 5.0954 1.0807 3.3796 6.9547 6.4295 2.1446 7.2550 2.4547 4.9307 5.8263 4.6405 4.2764 7.8218 6.9778 2.4749 8.2936
H18 3.3950 4.6505 3.8508 2.1400 5.0954 5.7436 3.3796 1.0807 6.4295 6.9547 2.1446 7.2550 4.9307 2.4547 4.6405 5.8263 4.2764 6.9778 7.8218 2.4749 8.2936
H19 4.6505 3.3950 5.7436 5.0954 2.1400 3.8508 6.9547 6.4295 1.0807 3.3796 7.2550 2.1446 5.8263 4.6405 2.4547 4.9307 7.8218 6.9778 4.2764 8.2936 2.4749
H20 4.6505 3.3950 5.0954 5.7436 3.8508 2.1400 6.4295 6.9547 3.3796 1.0807 7.2550 2.1446 4.6405 5.8263 4.9307 2.4547 6.9778 7.8218 4.2764 8.2936 2.4749
H21 3.8834 5.3761 3.3879 3.3879 6.2074 6.2074 2.1467 2.1467 7.5743 7.5743 1.0804 8.1791 4.2741 4.2741 5.9556 5.9556 2.4749 2.4749 8.2936 8.2936 9.2595
H22 5.3761 3.8834 6.2074 6.2074 3.3879 3.3879 7.5743 7.5743 2.1467 2.1467 8.1791 1.0804 5.9556 5.9556 4.2741 4.2741 8.2936 8.2936 2.4749 2.4749 9.2595
Maximum atom distance is 9.2595Å 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 120.807 C1 C2 C6 120.807
C1 C3 C7 120.833 C1 C4 C8 120.833
C2 C1 C3 120.807 C2 C1 C4 120.807
C2 C5 C9 120.833 C2 C6 C10 120.833
C3 C1 C4 118.386 C3 C7 C11 120.264
C4 C8 C11 120.264 C5 C2 C6 118.386
C5 C9 C12 120.264 C6 C10 C12 120.264
C7 C11 C8 119.421 C9 C12 C10 119.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 119.671 C1 C4 H14 119.671
C2 C5 H15 119.671 C2 C6 H16 119.671
C3 C7 H17 119.667 C4 C8 H18 119.667
C5 C9 H19 119.667 C6 C10 H20 119.667
C7 C3 H13 119.486 C7 C11 H21 120.289
C8 C4 H14 119.486 C8 C11 H21 120.289
C9 C5 H15 119.486 C9 C12 H22 120.289
C10 C6 H16 119.486 C10 C12 H22 120.289
C11 C7 H17 120.068 C11 C8 H18 120.068
C12 C9 H19 120.068 C12 C10 H20 120.068

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