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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

PBEPBE/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0051 0.6346 0.0000   -0.3941 -0.4974 0.0000
N2 0.0051 -0.6346 0.0000   0.3941 0.4974 0.0000
C3 1.2791 1.2348 0.0000   -1.7708 -0.1591 0.0000
C4 -1.2791 -1.2348 0.0000   1.7708 0.1591 0.0000
C5 1.2882 2.6411 0.0000   -2.6600 -1.2486 0.0000
C6 -1.2882 -2.6411 0.0000   2.6600 1.2486 0.0000
C7 2.4989 0.5266 0.0000   -2.2764 1.1576 0.0000
C8 -2.4989 -0.5266 0.0000   2.2764 -1.1576 0.0000
C9 2.4989 3.3371 0.0000   -4.0395 -1.0311 0.0000
C10 -2.4989 -3.3371 0.0000   4.0395 1.0311 0.0000
C11 3.7023 1.2268 0.0000   -3.6528 1.3673 0.0000
C12 -3.7023 -1.2268 0.0000   3.6528 -1.3673 0.0000
C13 3.7077 2.6318 0.0000   -4.5384 0.2766 0.0000
C14 -3.7077 -2.6318 0.0000   4.5384 -0.2766 0.0000
H15 0.3272 3.1598 0.0000   -2.2371 -2.2554 0.0000
H16 -0.3272 -3.1598 0.0000   2.2371 2.2554 0.0000
H17 2.4657 -0.5637 0.0000   -1.5665 1.9859 0.0000
H18 -2.4657 0.5637 0.0000   1.5665 -1.9859 0.0000
H19 2.5010 4.4293 0.0000   -4.7263 -1.8803 0.0000
H20 -2.5010 -4.4293 0.0000   4.7263 1.8803 0.0000
H21 4.6489 0.6806 0.0000   -4.0473 2.3864 0.0000
H22 -4.6489 -0.6806 0.0000   4.0473 -2.3864 0.0000
H23 4.6566 3.1734 0.0000   -5.6171 0.4501 0.0000
H24 -4.6566 -3.1734 0.0000   5.6171 -0.4501 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 1.2692 1.4176 2.2623 2.3872 3.5180 2.5063 2.7509 3.6843 4.6897 3.7544 4.1394 4.2159 4.9375 2.5470 3.8081 2.7461 2.4617 4.5476 5.6456 4.6542 4.8265 5.3082 6.0114
N2 1.2692 2.2623 1.4176 3.5180 2.3872 2.7509 2.5063 4.6897 3.6843 4.1394 3.7544 4.9375 4.2159 3.8081 2.5470 2.4617 2.7461 5.6456 4.5476 4.8265 4.6542 6.0114 5.3082
C3 1.4176 2.2623 3.5558 1.4063 4.6490 1.4105 4.1685 2.4306 5.9310 2.4232 5.5565 2.8017 6.3103 2.1475 4.6790 2.1547 3.8045 3.4202 6.8097 3.4151 6.2298 3.8943 7.3936
C4 2.2623 1.4176 3.5558 4.6490 1.4063 4.1685 1.4105 5.9310 2.4306 5.5565 2.4232 6.3103 2.8017 4.6790 2.1475 3.8045 2.1547 6.8097 3.4202 6.2298 3.4151 7.3936 3.8943
C5 2.3872 3.5180 1.4063 4.6490 5.8770 2.4365 4.9372 1.3965 7.0768 2.7979 6.3139 2.4195 7.2638 1.0921 6.0216 3.4143 4.2904 2.1607 8.0218 3.8907 6.8032 3.4102 8.3156
C6 3.5180 2.3872 4.6490 1.4063 5.8770 4.9372 2.4365 7.0768 1.3965 6.3139 2.7979 7.2638 2.4195 6.0216 1.0921 4.2904 3.4143 8.0218 2.1607 6.8032 3.8907 8.3156 3.4102
C7 2.5063 2.7509 1.4105 4.1685 2.4365 4.9372 5.1076 2.8105 6.3172 1.3923 6.4444 2.4276 6.9640 3.4132 4.6451 1.0908 4.9648 3.9027 7.0399 2.1555 7.2491 3.4148 8.0555
C8 2.7509 2.5063 4.1685 1.4105 4.9372 2.4365 5.1076 6.3172 2.8105 6.4444 1.3923 6.9640 2.4276 4.6451 3.4132 4.9648 1.0908 7.0399 3.9027 7.2491 2.1555 8.0555 3.4148
C9 3.6843 4.6897 2.4306 5.9310 1.3965 7.0768 2.8105 6.3172 8.3381 2.4294 7.6997 1.3996 8.6111 2.1789 7.0850 3.9010 5.6868 1.0922 9.2367 3.4176 8.1996 2.1639 9.6741
C10 4.6897 3.6843 5.9310 2.4306 7.0768 1.3965 6.3172 2.8105 8.3381 7.6997 2.4294 8.6111 1.3996 7.0850 2.1789 5.6868 3.9010 9.2367 1.0922 8.1996 3.4176 9.6741 2.1639
C11 3.7544 4.1394 2.4232 5.5565 2.7979 6.3139 1.3923 6.4444 2.4294 7.6997 7.8006 1.4050 8.3545 3.8895 5.9565 2.1760 6.2036 3.4205 8.3948 1.0929 8.5663 2.1679 9.4463
C12 4.1394 3.7544 5.5565 2.4232 6.3139 2.7979 6.4444 1.3923 7.6997 2.4294 7.8006 8.3545 1.4050 5.9565 3.8895 6.2036 2.1760 8.3948 3.4205 8.5663 1.0929 9.4463 2.1679
C13 4.2159 4.9375 2.8017 6.3103 2.4195 7.2638 2.4276 6.9640 1.3996 8.6111 1.4050 8.3545 9.0936 3.4215 7.0586 3.4284 6.5107 2.1650 9.4025 2.1663 8.9892 1.0926 10.1815
C14 4.9375 4.2159 6.3103 2.8017 7.2638 2.4195 6.9640 2.4276 8.6111 1.3996 8.3545 1.4050 9.0936 7.0586 3.4215 6.5107 3.4284 9.4025 2.1650 8.9892 2.1663 10.1815 1.0926
H15 2.5470 3.8081 2.1475 4.6790 1.0921 6.0216 3.4132 4.6451 2.1789 7.0850 3.8895 5.9565 3.4215 7.0586 6.3535 4.2940 3.8132 2.5173 8.0990 4.9823 6.2858 4.3294 8.0590
H16 3.8081 2.5470 4.6790 2.1475 6.0216 1.0921 4.6451 3.4132 7.0850 2.1789 5.9565 3.8895 7.0586 3.4215 6.3535 3.8132 4.2940 8.0990 2.5173 6.2858 4.9823 8.0590 4.3294
H17 2.7461 2.4617 2.1547 3.8045 3.4143 4.2904 1.0908 4.9648 3.9010 5.6868 2.1760 6.2036 3.4284 6.5107 4.2940 3.8132 5.0587 4.9932 6.2938 2.5129 7.1156 4.3319 7.5854
H18 2.4617 2.7461 3.8045 2.1547 4.2904 3.4143 4.9648 1.0908 5.6868 3.9010 6.2036 2.1760 6.5107 3.4284 3.8132 4.2940 5.0587 6.2938 4.9932 7.1156 2.5129 7.5854 4.3319
H19 4.5476 5.6456 3.4202 6.8097 2.1607 8.0218 3.9027 7.0399 1.0922 9.2367 3.4205 8.3948 2.1650 9.4025 2.5173 8.0990 4.9932 6.2938 10.1733 4.3205 8.7882 2.4948 10.4419
H20 5.6456 4.5476 6.8097 3.4202 8.0218 2.1607 7.0399 3.9027 9.2367 1.0922 8.3948 3.4205 9.4025 2.1650 8.0990 2.5173 6.2938 4.9932 10.1733 8.7882 4.3205 10.4419 2.4948
H21 4.6542 4.8265 3.4151 6.2298 3.8907 6.8032 2.1555 7.2491 3.4176 8.1996 1.0929 8.5663 2.1663 8.9892 4.9823 6.2858 2.5129 7.1156 4.3205 8.7882 9.3970 2.4928 10.0721
H22 4.8265 4.6542 6.2298 3.4151 6.8032 3.8907 7.2491 2.1555 8.1996 3.4176 8.5663 1.0929 8.9892 2.1663 6.2858 4.9823 7.1156 2.5129 8.7882 4.3205 9.3970 10.0721 2.4928
H23 5.3082 6.0114 3.8943 7.3936 3.4102 8.3156 3.4148 8.0555 2.1639 9.6741 2.1679 9.4463 1.0926 10.1815 4.3294 8.0590 4.3319 7.5854 2.4948 10.4419 2.4928 10.0721 11.2702
H24 6.0114 5.3082 7.3936 3.8943 8.3156 3.4102 8.0555 3.4148 9.6741 2.1639 9.4463 2.1679 10.1815 1.0926 8.0590 4.3294 7.5854 4.3319 10.4419 2.4948 10.0721 2.4928 11.2702
Maximum atom distance is 11.2702Å 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 114.592 N1 C3 C5 115.421
N1 C3 C7 124.809 N2 N1 C3 114.592
N2 C4 C6 115.421 N2 C4 C8 124.809
C3 C5 C9 120.267 C3 C7 C11 119.668
C4 C6 C10 120.267 C4 C8 C12 119.668
C5 C3 C7 119.770 C5 C9 C13 119.840
C6 C4 C8 119.770 C6 C10 C14 119.840
C7 C11 C13 120.412 C8 C12 C14 120.412
C9 C13 C11 120.044 C10 C14 C12 120.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 117.991 C3 C7 H17 118.397
C4 C6 H16 117.991 C4 C8 H18 118.397
C5 C9 H19 120.007 C6 C10 H20 120.007
C7 C11 H21 119.824 C8 C12 H22 119.824
C9 C5 H15 121.742 C9 C13 H23 120.019
C10 C6 H16 121.742 C10 C14 H24 120.019
C11 C7 H17 121.934 C11 C13 H23 119.937
C12 C8 H18 121.934 C12 C14 H24 119.937
C13 C9 H19 120.154 C13 C11 H21 119.764
C14 C10 H20 120.154 C14 C12 H22 119.764

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