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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

HSEh1PBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0070 0.6254 0.0000   -0.3792 -0.4974 0.0000
N2 0.0070 -0.6254 0.0000   0.3792 0.4974 0.0000
C3 1.2698 1.2292 0.0000   -1.7572 -0.1880 0.0000
C4 -1.2698 -1.2292 0.0000   1.7572 0.1880 0.0000
C5 1.2763 2.6275 0.0000   -2.6226 -1.2864 0.0000
C6 -1.2763 -2.6275 0.0000   2.6226 1.2864 0.0000
C7 2.4824 0.5239 0.0000   -2.2794 1.1140 0.0000
C8 -2.4824 -0.5239 0.0000   2.2794 -1.1140 0.0000
C9 2.4824 3.3228 0.0000   -4.0012 -1.0926 0.0000
C10 -2.4824 -3.3228 0.0000   4.0012 1.0926 0.0000
C11 3.6818 1.2219 0.0000   -3.6544 1.3016 0.0000
C12 -3.6818 -1.2219 0.0000   3.6544 -1.3016 0.0000
C13 3.6865 2.6209 0.0000   -4.5187 0.2015 0.0000
C14 -3.6865 -2.6209 0.0000   4.5187 -0.2015 0.0000
H15 0.3155 3.1454 0.0000   -2.1837 -2.2857 0.0000
H16 -0.3155 -3.1454 0.0000   2.1837 2.2857 0.0000
H17 2.4491 -0.5658 0.0000   -1.5828 1.9527 0.0000
H18 -2.4491 0.5658 0.0000   1.5828 -1.9527 0.0000
H19 2.4834 4.4144 0.0000   -4.6735 -1.9526 0.0000
H20 -2.4834 -4.4144 0.0000   4.6735 1.9526 0.0000
H21 4.6276 0.6757 0.0000   -4.0640 2.3140 0.0000
H22 -4.6276 -0.6757 0.0000   4.0640 -2.3140 0.0000
H23 4.6346 3.1627 0.0000   -5.5995 0.3577 0.0000
H24 -4.6346 -3.1627 0.0000   5.5995 -0.3577 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 1.2509 1.4123 2.2437 2.3781 3.4918 2.4915 2.7291 3.6705 4.6600 3.7368 4.1130 4.1981 4.9069 2.5405 3.7834 2.7298 2.4428 4.5341 5.6153 4.6349 4.8002 5.2899 5.9803
N2 1.2509 2.2437 1.4123 3.4918 2.3781 2.7291 2.4915 4.6600 3.6705 4.1130 3.7368 4.9069 4.1981 3.7834 2.5405 2.4428 2.7298 5.6153 4.5341 4.8002 4.6349 5.9803 5.2899
C3 1.4123 2.2437 3.5345 1.3984 4.6213 1.4028 4.1415 2.4194 5.8991 2.4121 5.5250 2.7888 6.2760 2.1406 4.6529 2.1477 3.7776 3.4085 6.7776 3.4031 6.1973 3.8808 7.3587
C4 2.2437 1.4123 3.5345 4.6213 1.3984 4.1415 1.4028 5.8991 2.4194 5.5250 2.4121 6.2760 2.7888 4.6529 2.1406 3.7776 2.1477 6.7776 3.4085 6.1973 3.4031 7.3587 3.8808
C5 2.3781 3.4918 1.3984 4.6213 5.8422 2.4248 4.9050 1.3921 7.0380 2.7861 6.2770 2.4102 7.2233 1.0915 5.9883 3.4019 4.2579 2.1563 7.9827 3.8782 6.7651 3.4007 8.2744
C6 3.4918 2.3781 4.6213 1.3984 5.8422 4.9050 2.4248 7.0380 1.3921 6.2770 2.7861 7.2233 2.4102 5.9883 1.0915 4.2579 3.4019 7.9827 2.1563 6.7651 3.8782 8.2744 3.4007
C7 2.4915 2.7291 1.4028 4.1415 2.4248 4.9050 5.0741 2.7989 6.2806 1.3878 6.4066 2.4182 6.9242 3.4011 4.6143 1.0902 4.9317 3.8904 7.0032 2.1506 7.2104 3.4052 8.0151
C8 2.7291 2.4915 4.1415 1.4028 4.9050 2.4248 5.0741 6.2806 2.7989 6.4066 1.3878 6.9242 2.4182 4.6143 3.4011 4.9317 1.0902 7.0032 3.8904 7.2104 2.1506 8.0151 3.4052
C9 3.6705 4.6600 2.4194 5.8991 1.3921 7.0380 2.7989 6.2806 8.2953 2.4192 7.6584 1.3938 8.5664 2.1741 7.0473 3.8887 5.6498 1.0916 9.1936 3.4072 8.1571 2.1582 9.6287
C10 4.6600 3.6705 5.8991 2.4194 7.0380 1.3921 6.2806 2.7989 8.2953 7.6584 2.4192 8.5664 1.3938 7.0473 2.1741 5.6498 3.8887 9.1936 1.0916 8.1571 3.4072 9.6287 2.1582
C11 3.7368 4.1130 2.4121 5.5250 2.7861 6.2770 1.3878 6.4066 2.4192 7.6584 7.7586 1.3991 8.3102 3.8771 5.9204 2.1714 6.1660 3.4100 8.3532 1.0921 8.5233 2.1621 9.4015
C12 4.1130 3.7368 5.5250 2.4121 6.2770 2.7861 6.4066 1.3878 7.6584 2.4192 7.7586 8.3102 1.3991 5.9204 3.8771 6.1660 2.1714 8.3532 3.4100 8.5233 1.0921 9.4015 2.1621
C13 4.1981 4.9069 2.7888 6.2760 2.4102 7.2233 2.4182 6.9242 1.3938 8.5664 1.3991 8.3102 9.0465 3.4115 7.0190 3.4185 6.4707 2.1596 9.3575 2.1609 8.9438 1.0920 10.1337
C14 4.9069 4.1981 6.2760 2.7888 7.2233 2.4102 6.9242 2.4182 8.5664 1.3938 8.3102 1.3991 9.0465 7.0190 3.4115 6.4707 3.4185 9.3575 2.1596 8.9438 2.1609 10.1337 1.0920
H15 2.5405 3.7834 2.1406 4.6529 1.0915 5.9883 3.4011 4.6143 2.1741 7.0473 3.8771 5.9204 3.4115 7.0190 6.3223 4.2807 3.7812 2.5120 8.0612 4.9692 6.2478 4.3192 8.0184
H16 3.7834 2.5405 4.6529 2.1406 5.9883 1.0915 4.6143 3.4011 7.0473 2.1741 5.9204 3.8771 7.0190 3.4115 6.3223 3.7812 4.2807 8.0612 2.5120 6.2478 4.9692 8.0184 4.3192
H17 2.7298 2.4428 2.1477 3.7776 3.4019 4.2579 1.0902 4.9317 3.8887 5.6498 2.1714 6.1660 3.4185 6.4707 4.2807 3.7812 5.0272 4.9802 6.2563 2.5074 7.0775 4.3217 7.5448
H18 2.4428 2.7298 3.7776 2.1477 4.2579 3.4019 4.9317 1.0902 5.6498 3.8887 6.1660 2.1714 6.4707 3.4185 3.7812 4.2807 5.0272 6.2563 4.9802 7.0775 2.5074 7.5448 4.3217
H19 4.5341 5.6153 3.4085 6.7776 2.1563 7.9827 3.8904 7.0032 1.0916 9.1936 3.4100 8.3532 2.1596 9.3575 2.5120 8.0612 4.9802 6.2563 10.1299 4.3099 8.7450 2.4889 10.3960
H20 5.6153 4.5341 6.7776 3.4085 7.9827 2.1563 7.0032 3.8904 9.1936 1.0916 8.3532 3.4100 9.3575 2.1596 8.0612 2.5120 6.2563 4.9802 10.1299 8.7450 4.3099 10.3960 2.4889
H21 4.6349 4.8002 3.4031 6.1973 3.8782 6.7651 2.1506 7.2104 3.4072 8.1571 1.0921 8.5233 2.1609 8.9438 4.9692 6.2478 2.5074 7.0775 4.3099 8.7450 9.3533 2.4869 10.0260
H22 4.8002 4.6349 6.1973 3.4031 6.7651 3.8782 7.2104 2.1506 8.1571 3.4072 8.5233 1.0921 8.9438 2.1609 6.2478 4.9692 7.0775 2.5074 8.7450 4.3099 9.3533 10.0260 2.4869
H23 5.2899 5.9803 3.8808 7.3587 3.4007 8.2744 3.4052 8.0151 2.1582 9.6287 2.1621 9.4015 1.0920 10.1337 4.3192 8.0184 4.3217 7.5448 2.4889 10.3960 2.4869 10.0260 11.2218
H24 5.9803 5.2899 7.3587 3.8808 8.2744 3.4007 8.0151 3.4052 9.6287 2.1582 9.4015 2.1621 10.1337 1.0920 8.0184 4.3192 7.5448 4.3217 10.3960 2.4889 10.0260 2.4869 11.2218
Maximum atom distance is 11.2218Å 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 114.664 N1 C3 C5 115.577
N1 C3 C7 124.508 N2 N1 C3 114.664
N2 C4 C6 115.577 N2 C4 C8 124.508
C3 C5 C9 120.230 C3 C7 C11 119.622
C4 C6 C10 120.230 C4 C8 C12 119.622
C5 C3 C7 119.915 C5 C9 C13 119.802
C6 C4 C8 119.915 C6 C10 C14 119.802
C7 C11 C13 120.386 C8 C12 C14 120.386
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 118.055 C3 C7 H17 118.436
C4 C6 H16 118.055 C4 C8 H18 118.436
C5 C9 H19 120.015 C6 C10 H20 120.015
C7 C11 H21 119.800 C8 C12 H22 119.800
C9 C5 H15 121.715 C9 C13 H23 120.022
C10 C6 H16 121.715 C10 C14 H24 120.022
C11 C7 H17 121.941 C11 C13 H23 119.933
C12 C8 H18 121.941 C12 C14 H24 119.933
C13 C9 H19 120.183 C13 C11 H21 119.814
C14 C10 H20 120.183 C14 C12 H22 119.814

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