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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

B3PW91/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0061 0.6284 0.0000   -0.3860 -0.4959 0.0000
N2 0.0061 -0.6284 0.0000   0.3860 0.4959 0.0000
C3 1.2736 1.2302 0.0000   -1.7624 -0.1714 0.0000
C4 -1.2736 -1.2302 0.0000   1.7624 0.1714 0.0000
C5 1.2797 2.6290 0.0000   -2.6370 -1.2631 0.0000
C6 -1.2797 -2.6290 0.0000   2.6370 1.2631 0.0000
C7 2.4860 0.5238 0.0000   -2.2726 1.1357 0.0000
C8 -2.4860 -0.5238 0.0000   2.2726 -1.1357 0.0000
C9 2.4860 3.3231 0.0000   -4.0133 -1.0566 0.0000
C10 -2.4860 -3.3231 0.0000   4.0133 1.0566 0.0000
C11 3.6850 1.2218 0.0000   -3.6456 1.3346 0.0000
C12 -3.6850 -1.2218 0.0000   3.6456 -1.3346 0.0000
C13 3.6897 2.6207 0.0000   -4.5192 0.2420 0.0000
C14 -3.6897 -2.6207 0.0000   4.5192 -0.2420 0.0000
H15 0.3252 3.1467 0.0000   -2.2114 -2.2621 0.0000
H16 -0.3252 -3.1467 0.0000   2.2114 2.2621 0.0000
H17 2.4563 -0.5604 0.0000   -1.5752 1.9663 0.0000
H18 -2.4563 0.5604 0.0000   1.5752 -1.9663 0.0000
H19 2.4875 4.4092 0.0000   -4.6899 -1.9063 0.0000
H20 -2.4875 -4.4092 0.0000   4.6899 1.9063 0.0000
H21 4.6256 0.6778 0.0000   -4.0440 2.3455 0.0000
H22 -4.6256 -0.6778 0.0000   4.0440 -2.3455 0.0000
H23 4.6333 3.1591 0.0000   -5.5930 0.4071 0.0000
H24 -4.6333 -3.1591 0.0000   5.5930 -0.4071 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 1.2569 1.4142 2.2497 2.3781 3.4975 2.4943 2.7345 3.6704 4.6652 3.7385 4.1180 4.1986 4.9118 2.5400 3.7886 2.7343 2.4511 4.5291 5.6156 4.6320 4.8006 5.2847 5.9797
N2 1.2569 2.2497 1.4142 3.4975 2.3781 2.7345 2.4943 4.6652 3.6704 4.1180 3.7385 4.9118 4.1986 3.7886 2.5400 2.4511 2.7343 5.6156 4.5291 4.8006 4.6320 5.9797 5.2847
C3 1.4142 2.2497 3.5415 1.3988 4.6274 1.4032 4.1486 2.4187 5.9048 2.4114 5.5317 2.7876 6.2821 2.1384 4.6598 2.1459 3.7896 3.4029 6.7786 3.3972 6.2001 3.8740 7.3592
C4 2.2497 1.4142 3.5415 4.6274 1.3988 4.1486 1.4032 5.9048 2.4187 5.5317 2.4114 6.2821 2.7876 4.6598 2.1384 3.7896 2.1459 6.7786 3.4029 6.2001 3.3972 7.3592 3.8740
C5 2.3781 3.4975 1.3988 4.6274 5.8478 2.4263 4.9112 1.3917 7.0433 2.7867 6.2830 2.4100 7.2287 1.0859 5.9945 3.3995 4.2704 2.1513 7.9830 3.8733 6.7681 3.3953 8.2744
C6 3.4975 2.3781 4.6274 1.3988 5.8478 4.9112 2.4263 7.0433 1.3917 6.2830 2.7867 7.2287 2.4100 5.9945 1.0859 4.2704 3.3995 7.9830 2.1513 6.7681 3.8733 8.2744 3.3953
C7 2.4943 2.7345 1.4032 4.1486 2.4263 4.9112 5.0811 2.7993 6.2864 1.3874 6.4131 2.4179 6.9302 3.3984 4.6234 1.0846 4.9424 3.8855 7.0050 2.1451 7.2124 3.3994 8.0155
C8 2.7345 2.4943 4.1486 1.4032 4.9112 2.4263 5.0811 6.2864 2.7993 6.4131 1.3874 6.9302 2.4179 4.6234 3.3984 4.9424 1.0846 7.0050 3.8855 7.2124 2.1451 8.0155 3.3994
C9 3.6704 4.6652 2.4187 5.9048 1.3917 7.0433 2.7993 6.2864 8.3001 2.4193 7.6640 1.3937 8.5713 2.1680 7.0542 3.8836 5.6620 1.0861 9.1937 3.4023 8.1598 2.1536 9.6282
C10 4.6652 3.6704 5.9048 2.4187 7.0433 1.3917 6.2864 2.7993 8.3001 7.6640 2.4193 8.5713 1.3937 7.0542 2.1680 5.6620 3.8836 9.1937 1.0861 8.1598 3.4023 9.6282 2.1536
C11 3.7385 4.1180 2.4114 5.5317 2.7867 6.2830 1.3874 6.4131 2.4193 7.6640 7.7645 1.3989 8.3157 3.8721 5.9301 2.1647 6.1768 3.4049 8.3551 1.0866 8.5249 2.1570 9.4014
C12 4.1180 3.7385 5.5317 2.4114 6.2830 2.7867 6.4131 1.3874 7.6640 2.4193 7.7645 8.3157 1.3989 5.9301 3.8721 6.1768 2.1647 8.3551 3.4049 8.5249 1.0866 9.4014 2.1570
C13 4.1986 4.9118 2.7876 6.2821 2.4100 7.2287 2.4179 6.9302 1.3937 8.5713 1.3989 8.3157 9.0514 3.4054 7.0273 3.4118 6.4821 2.1550 9.3583 2.1565 8.9457 1.0864 10.1331
C14 4.9118 4.1986 6.2821 2.7876 7.2287 2.4100 6.9302 2.4179 8.5713 1.3937 8.3157 1.3989 9.0514 7.0273 3.4054 6.4821 3.4118 9.3583 2.1550 8.9457 2.1565 10.1331 1.0864
H15 2.5400 3.7886 2.1384 4.6598 1.0859 5.9945 3.3984 4.6234 2.1680 7.0542 3.8721 5.9301 3.4054 7.0273 6.3270 4.2760 3.7981 2.5039 8.0625 4.9587 6.2560 4.3081 8.0219
H16 3.7886 2.5400 4.6598 2.1384 5.9945 1.0859 4.6234 3.3984 7.0542 2.1680 5.9301 3.8721 7.0273 3.4054 6.3270 3.7981 4.2760 8.0625 2.5039 6.2560 4.9587 8.0219 4.3081
H17 2.7343 2.4511 2.1459 3.7896 3.3995 4.2704 1.0846 4.9424 3.8836 5.6620 2.1647 6.1768 3.4118 6.4821 4.2760 3.7981 5.0388 4.9697 6.2653 2.4978 7.0828 4.3098 7.5509
H18 2.4511 2.7343 3.7896 2.1459 4.2704 3.3995 4.9424 1.0846 5.6620 3.8836 6.1768 2.1647 6.4821 3.4118 3.7981 4.2760 5.0388 6.2653 4.9697 7.0828 2.4978 7.5509 4.3098
H19 4.5291 5.6156 3.4029 6.7786 2.1513 7.9830 3.8855 7.0050 1.0861 9.1937 3.4049 8.3551 2.1550 9.3583 2.5039 8.0625 4.9697 6.2653 10.1250 4.3006 8.7449 2.4834 10.3916
H20 5.6156 4.5291 6.7786 3.4029 7.9830 2.1513 7.0050 3.8855 9.1937 1.0861 8.3551 3.4049 9.3583 2.1550 8.0625 2.5039 6.2653 4.9697 10.1250 8.7449 4.3006 10.3916 2.4834
H21 4.6320 4.8006 3.3972 6.2001 3.8733 6.7681 2.1451 7.2124 3.4023 8.1598 1.0866 8.5249 2.1565 8.9457 4.9587 6.2560 2.4978 7.0828 4.3006 8.7449 9.3500 2.4813 10.0224
H22 4.8006 4.6320 6.2001 3.3972 6.7681 3.8733 7.2124 2.1451 8.1598 3.4023 8.5249 1.0866 8.9457 2.1565 6.2560 4.9587 7.0828 2.4978 8.7449 4.3006 9.3500 10.0224 2.4813
H23 5.2847 5.9797 3.8740 7.3592 3.3953 8.2744 3.3994 8.0155 2.1536 9.6282 2.1570 9.4014 1.0864 10.1331 4.3081 8.0219 4.3098 7.5509 2.4834 10.3916 2.4813 10.0224 11.2156
H24 5.9797 5.2847 7.3592 3.8740 8.2744 3.3953 8.0155 3.3994 9.6282 2.1536 9.4014 2.1570 10.1331 1.0864 8.0219 4.3081 7.5509 4.3098 10.3916 2.4834 10.0224 2.4813 11.2156
Maximum atom distance is 11.2156Å 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 114.629 N1 C3 C5 115.432
N1 C3 C7 124.587 N2 N1 C3 114.629
N2 C4 C6 115.432 N2 C4 C8 124.587
C3 C5 C9 120.164 C3 C7 C11 119.564
C4 C6 C10 120.164 C4 C8 C12 119.564
C5 C3 C7 119.981 C5 C9 C13 119.820
C6 C4 C8 119.981 C6 C10 C14 119.820
C7 C11 C13 120.401 C8 C12 C14 120.401
C9 C13 C11 120.070 C10 C14 C12 120.070
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.229 C3 C7 H17 118.659
C4 C6 H16 118.229 C4 C8 H18 118.659
C5 C9 H19 119.996 C6 C10 H20 119.996
C7 C11 H21 119.751 C8 C12 H22 119.751
C9 C5 H15 121.607 C9 C13 H23 120.026
C10 C6 H16 121.607 C10 C14 H24 120.026
C11 C7 H17 121.777 C11 C13 H23 119.904
C12 C8 H18 121.777 C12 C14 H24 119.904
C13 C9 H19 120.184 C13 C11 H21 119.848
C14 C10 H20 120.184 C14 C12 H22 119.848

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