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Geometry for C12H10N2 (azobenzene) 1AG C2H

1910171554
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ INChIKey=DMLAVOWQYNRWNQ-BUHFOSPRSA-N

BLYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0014 0.6347 0.0000   -0.3909 -0.5001 0.0000
N2 -0.0014 -0.6347 0.0000   0.3909 0.5001 0.0000
C3 1.2928 1.2374 0.0000   -1.7802 -0.1827 0.0000
C4 -1.2928 -1.2374 0.0000   1.7802 0.1827 0.0000
C5 1.3027 2.6444 0.0000   -2.6520 -1.2872 0.0000
C6 -1.3027 -2.6444 0.0000   2.6520 1.2872 0.0000
C7 2.5140 0.5301 0.0000   -2.3096 1.1254 0.0000
C8 -2.5140 -0.5301 0.0000   2.3096 -1.1254 0.0000
C9 2.5140 3.3408 0.0000   -4.0356 -1.0929 0.0000
C10 -2.5140 -3.3408 0.0000   4.0356 1.0929 0.0000
C11 3.7173 1.2314 0.0000   -3.6900 1.3108 0.0000
C12 -3.7173 -1.2314 0.0000   3.6900 -1.3108 0.0000
C13 3.7235 2.6365 0.0000   -4.5578 0.2057 0.0000
C14 -3.7235 -2.6365 0.0000   4.5578 -0.2057 0.0000
H15 0.3488 3.1671 0.0000   -2.2202 -2.2854 0.0000
H16 -0.3488 -3.1671 0.0000   2.2202 2.2854 0.0000
H17 2.4924 -0.5555 0.0000   -1.6259 1.9689 0.0000
H18 -2.4924 0.5555 0.0000   1.6259 -1.9689 0.0000
H19 2.5151 4.4288 0.0000   -4.7047 -1.9509 0.0000
H20 -2.5151 -4.4288 0.0000   4.7047 1.9509 0.0000
H21 4.6597 0.6865 0.0000   -4.0992 2.3196 0.0000
H22 -4.6597 -0.6865 0.0000   4.0992 -2.3196 0.0000
H23 4.6689 3.1756 0.0000   -5.6349 0.3608 0.0000
H24 -4.6689 -3.1756 0.0000   5.6349 -0.3608 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
N1 1.2694 1.4252 2.2759 2.3942 3.5290 2.5148 2.7719 3.6927 4.7044 3.7635 4.1606 4.2263 4.9574 2.5561 3.8179 2.7607 2.4950 4.5513 5.6544 4.6586 4.8447 5.3143 6.0274
N2 1.2694 2.2759 1.4252 3.5290 2.3942 2.7719 2.5148 4.7044 3.6927 4.1606 3.7635 4.9574 4.2263 3.8179 2.5561 2.4950 2.7607 5.6544 4.5513 4.8447 4.6586 6.0274 5.3143
C3 1.4252 2.2759 3.5791 1.4071 4.6696 1.4112 4.1971 2.4321 5.9541 2.4245 5.5854 2.8046 6.3381 2.1482 4.7005 2.1572 3.8461 3.4175 6.8269 3.4116 6.2557 3.8928 7.4173
C4 2.2759 1.4252 3.5791 4.6696 1.4071 4.1971 1.4112 5.9541 2.4321 5.5854 2.4245 6.3381 2.8046 4.7005 2.1482 3.8461 2.1572 6.8269 3.4175 6.2557 3.4116 7.4173 3.8928
C5 2.3942 3.5290 1.4071 4.6696 5.8958 2.4367 4.9643 1.3972 7.0986 2.7977 6.3421 2.4209 7.2905 1.0877 6.0417 3.4139 4.3320 2.1573 8.0378 3.8862 6.8297 3.4078 8.3386
C6 3.5290 2.3942 4.6696 1.4071 5.8958 4.9643 2.4367 7.0986 1.3972 6.3421 2.7977 7.2905 2.4209 6.0417 1.0877 4.3320 3.4139 8.0378 2.1573 6.8297 3.8862 8.3386 3.4078
C7 2.5148 2.7719 1.4112 4.1971 2.4367 4.9643 5.1385 2.8107 6.3453 1.3928 6.4754 2.4290 6.9953 3.4120 4.6760 1.0858 5.0064 3.8987 7.0627 2.1514 7.2761 3.4121 8.0824
C8 2.7719 2.5148 4.1971 1.4112 4.9643 2.4367 5.1385 6.3453 2.8107 6.4754 1.3928 6.9953 2.4290 4.6760 3.4120 5.0064 1.0858 7.0627 3.8987 7.2761 2.1514 8.0824 3.4121
C9 3.6927 4.7044 2.4321 5.9541 1.3972 7.0986 2.8107 6.3453 8.3620 2.4284 7.7287 1.3997 8.6391 2.1721 7.1097 3.8963 5.7290 1.0880 9.2551 3.4131 8.2268 2.1612 9.6982
C10 4.7044 3.6927 5.9541 2.4321 7.0986 1.3972 6.3453 2.8107 8.3620 7.7287 2.4284 8.6391 1.3997 7.1097 2.1721 5.7290 3.8963 9.2551 1.0880 8.2268 3.4131 9.6982 2.1612
C11 3.7635 4.1606 2.4245 5.5854 2.7977 6.3421 1.3928 6.4754 2.4284 7.7287 7.8319 1.4051 8.3861 3.8850 5.9900 2.1665 6.2463 3.4159 8.4191 1.0886 8.5937 2.1645 9.4736
C12 4.1606 3.7635 5.5854 2.4245 6.3421 2.7977 6.4754 1.3928 7.7287 2.4284 7.8319 8.3861 1.4051 5.9900 3.8850 6.2463 2.1665 8.4191 3.4159 8.5937 1.0886 9.4736 2.1645
C13 4.2263 4.9574 2.8046 6.3381 2.4209 7.2905 2.4290 6.9953 1.3997 8.6391 1.4051 8.3861 9.1249 3.4162 7.0899 3.4212 6.5550 2.1616 9.4255 2.1630 9.0178 1.0882 10.2085
C14 4.9574 4.2263 6.3381 2.8046 7.2905 2.4209 6.9953 2.4290 8.6391 1.3997 8.3861 1.4051 9.1249 7.0899 3.4162 6.5550 3.4212 9.4255 2.1616 9.0178 2.1630 10.2085 1.0882
H15 2.5561 3.8179 2.1482 4.7005 1.0877 6.0417 3.4120 4.6760 2.1721 7.1097 3.8850 5.9900 3.4162 7.0899 6.3726 4.2957 3.8591 2.5069 8.1179 4.9736 6.3195 4.3200 8.0874
H16 3.8179 2.5561 4.7005 2.1482 6.0417 1.0877 4.6760 3.4120 7.1097 2.1721 5.9900 3.8850 7.0899 3.4162 6.3726 3.8591 4.2957 8.1179 2.5069 6.3195 4.9736 8.0874 4.3200
H17 2.7607 2.4950 2.1572 3.8461 3.4139 4.3320 1.0858 5.0064 3.8963 5.7290 2.1665 6.2463 3.4212 6.5550 4.2957 3.8591 5.1070 4.9843 6.3307 2.4980 7.1532 4.3195 7.6255
H18 2.4950 2.7607 3.8461 2.1572 4.3320 3.4139 5.0064 1.0858 5.7290 3.8963 6.2463 2.1665 6.5550 3.4212 3.8591 4.2957 5.1070 6.3307 4.9843 7.1532 2.4980 7.6255 4.3195
H19 4.5513 5.6544 3.4175 6.8269 2.1573 8.0378 3.8987 7.0627 1.0880 9.2551 3.4159 8.4191 2.1616 9.4255 2.5069 8.1179 4.9843 6.3307 10.1863 4.3132 8.8116 2.4918 10.4612
H20 5.6544 4.5513 6.8269 3.4175 8.0378 2.1573 7.0627 3.8987 9.2551 1.0880 8.4191 3.4159 9.4255 2.1616 8.1179 2.5069 6.3307 4.9843 10.1863 8.8116 4.3132 10.4612 2.4918
H21 4.6586 4.8447 3.4116 6.2557 3.8862 6.8297 2.1514 7.2761 3.4131 8.2268 1.0886 8.5937 2.1630 9.0178 4.9736 6.3195 2.4980 7.1532 4.3132 8.8116 9.4200 2.4890 10.0964
H22 4.8447 4.6586 6.2557 3.4116 6.8297 3.8862 7.2761 2.1514 8.2268 3.4131 8.5937 1.0886 9.0178 2.1630 6.3195 4.9736 7.1532 2.4980 8.8116 4.3132 9.4200 10.0964 2.4890
H23 5.3143 6.0274 3.8928 7.4173 3.4078 8.3386 3.4121 8.0824 2.1612 9.6982 2.1645 9.4736 1.0882 10.2085 4.3200 8.0874 4.3195 7.6255 2.4918 10.4612 2.4890 10.0964 11.2929
H24 6.0274 5.3143 7.4173 3.8928 8.3386 3.4078 8.0824 3.4121 9.6982 2.1612 9.4736 2.1645 10.2085 1.0882 8.0874 4.3200 7.6255 4.3195 10.4612 2.4918 10.0964 2.4890 11.2929
Maximum atom distance is 11.2929Å between atoms H23 and H24.
picture of azobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 C4 115.141 N1 C3 C5 115.419
N1 C3 C7 124.902 N2 N1 C3 115.141
N2 C4 C6 115.419 N2 C4 C8 124.902
C3 C5 C9 120.294 C3 C7 C11 119.683
C4 C6 C10 120.294 C4 C8 C12 119.683
C5 C3 C7 119.680 C5 C9 C13 119.898
C6 C4 C8 119.680 C6 C10 C14 119.898
C7 C11 C13 120.491 C8 C12 C14 120.491
C9 C13 C11 119.954 C10 C14 C12 119.954
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.320 C3 C7 H17 118.941
C4 C6 H16 118.320 C4 C8 H18 118.941
C5 C9 H19 119.954 C6 C10 H20 119.954
C7 C11 H21 119.727 C8 C12 H22 119.727
C9 C5 H15 121.386 C9 C13 H23 120.097
C10 C6 H16 121.386 C10 C14 H24 120.097
C11 C7 H17 121.376 C11 C13 H23 119.948
C12 C8 H18 121.376 C12 C14 H24 119.948
C13 C9 H19 120.149 C13 C11 H21 119.781
C14 C10 H20 120.149 C14 C12 H22 119.781

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