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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

B1B95/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0202 0.6402 0.0000   -0.3779 -0.5172 0.0000
N2 0.0202 -0.6402 0.0000   0.3779 0.5172 0.0000
C3 1.2613 1.2595 0.0000   -1.7691 -0.2174 0.0000
C4 -1.2613 -1.2595 0.0000   1.7691 0.2174 0.0000
C5 1.2658 2.6527 0.0000   -2.6296 -1.3131 0.0000
C6 -1.2658 -2.6527 0.0000   2.6296 1.3131 0.0000
C7 2.4684 0.5579 0.0000   -2.2895 1.0782 0.0000
C8 -2.4684 -0.5579 0.0000   2.2895 -1.0782 0.0000
C9 2.4684 3.3464 0.0000   -4.0045 -1.1205 0.0000
C10 -2.4684 -3.3464 0.0000   4.0045 1.1205 0.0000
C11 3.6674 1.2500 0.0000   -3.6606 1.2699 0.0000
C12 -3.6674 -1.2500 0.0000   3.6606 -1.2699 0.0000
C13 3.6709 2.6463 0.0000   -4.5220 0.1711 0.0000
C14 -3.6709 -2.6463 0.0000   4.5220 -0.1711 0.0000
H15 0.3135 3.1636 0.0000   -2.1929 -2.3017 0.0000
H16 -0.3135 -3.1636 0.0000   2.1929 2.3017 0.0000
H17 2.4263 -0.5212 0.0000   -1.5926 1.9032 0.0000
H18 -2.4263 0.5212 0.0000   1.5926 -1.9032 0.0000
H19 2.4693 4.4278 0.0000   -4.6703 -1.9726 0.0000
H20 -2.4693 -4.4278 0.0000   4.6703 1.9726 0.0000
H21 4.6040 0.7086 0.0000   -4.0660 2.2729 0.0000
H22 -4.6040 -0.7086 0.0000   4.0660 -2.2729 0.0000
H23 4.6098 3.1837 0.0000   -5.5929 0.3248 0.0000
H24 -4.6098 -3.1837 0.0000   5.5929 -0.3248 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 1.2810 1.4232 2.2692 2.3883 3.5206 2.4899 2.7257 3.6764 4.6783 3.7376 4.1080 4.2009 4.9121 2.5454 3.8151 2.7081 2.4091 4.5325 5.6288 4.6246 4.7781 5.2826 5.9738
N2 1.2810 2.2692 1.4232 3.5206 2.3883 2.7257 2.4899 4.6783 3.6764 4.1080 3.7376 4.9121 4.2009 3.8151 2.5454 2.4091 2.7081 5.6288 4.5325 4.7781 4.6246 5.9738 5.2826
C3 1.4232 2.2692 3.5649 1.3932 4.6574 1.3962 4.1489 2.4109 5.9266 2.4061 5.5308 2.7802 6.2913 2.1270 4.6951 2.1279 3.7607 3.3908 6.8016 3.3878 6.1866 3.8620 7.3628
C4 2.2692 1.4232 3.5649 4.6574 1.3932 4.1489 1.3962 5.9266 2.4109 5.5308 2.4061 6.2913 2.7802 4.6951 2.1270 3.7607 2.1279 6.8016 3.3908 6.1866 3.3878 7.3628 3.8620
C5 2.3883 3.5206 1.3932 4.6574 5.8785 2.4154 4.9246 1.3883 7.0663 2.7812 6.2903 2.4051 7.2422 1.0807 6.0269 3.3794 4.2632 2.1446 8.0053 3.8630 6.7641 3.3859 8.2816
C6 3.5206 2.3883 4.6574 1.3932 5.8785 4.9246 2.4154 7.0663 1.3883 6.2903 2.7812 7.2422 2.4051 6.0269 1.0807 4.2632 3.3794 8.0053 2.1446 6.7641 3.8630 8.2816 3.3859
C7 2.4899 2.7257 1.3962 4.1489 2.4154 4.9246 5.0613 2.7885 6.2941 1.3844 6.3966 2.4098 6.9251 3.3813 4.6464 1.0799 4.8948 3.8699 7.0170 2.1409 7.1849 3.3882 8.0062
C8 2.7257 2.4899 4.1489 1.3962 4.9246 2.4154 5.0613 6.2941 2.7885 6.3966 1.3844 6.9251 2.4098 4.6464 3.3813 4.8948 1.0799 7.0170 3.8699 7.1849 2.1409 8.0062 3.3882
C9 3.6764 4.6783 2.4109 5.9266 1.3883 7.0663 2.7885 6.2941 8.3166 2.4150 7.6665 1.3915 8.5792 2.1626 7.0795 3.8678 5.6515 1.0814 9.2097 3.3939 8.1524 2.1476 9.6303
C10 4.6783 3.6764 5.9266 2.4109 7.0663 1.3883 6.2941 2.7885 8.3166 7.6665 2.4150 8.5792 1.3915 7.0795 2.1626 5.6515 3.8678 9.2097 1.0814 8.1524 3.3939 9.6303 2.1476
C11 3.7376 4.1080 2.4061 5.5308 2.7812 6.2903 1.3844 6.3966 2.4150 7.6665 7.7491 1.3962 8.3085 3.8614 5.9437 2.1628 6.1371 3.3961 8.3604 1.0818 8.5001 2.1510 9.3898
C12 4.1080 3.7376 5.5308 2.4061 6.2903 2.7812 6.3966 1.3844 7.6665 2.4150 7.7491 8.3085 1.3962 5.9437 3.8614 6.1371 2.1628 8.3604 3.3961 8.5001 1.0818 9.3898 2.1510
C13 4.2009 4.9121 2.7802 6.2913 2.4051 7.2422 2.4098 6.9251 1.3915 8.5792 1.3962 8.3085 9.0505 3.3970 7.0449 3.4032 6.4568 2.1489 9.3672 2.1506 8.9291 1.0818 10.1270
C14 4.9121 4.2009 6.2913 2.7802 7.2422 2.4051 6.9251 2.4098 8.5792 1.3915 8.3085 1.3962 9.0505 7.0449 3.3970 6.4568 3.4032 9.3672 2.1489 8.9291 2.1506 10.1270 1.0818
H15 2.5454 3.8151 2.1270 4.6951 1.0807 6.0269 3.3813 4.6464 2.1626 7.0795 3.8614 5.9437 3.3970 7.0449 6.3583 4.2475 3.8064 2.4991 8.0854 4.9432 6.2591 4.2963 8.0329
H16 3.8151 2.5454 4.6951 2.1270 6.0269 1.0807 4.6464 3.3813 7.0795 2.1626 5.9437 3.8614 7.0449 3.3970 6.3583 3.8064 4.2475 8.0854 2.4991 6.2591 4.9432 8.0329 4.2963
H17 2.7081 2.4091 2.1279 3.7607 3.3794 4.2632 1.0799 4.8948 3.8678 5.6515 2.1628 6.1371 3.4032 6.4568 4.2475 3.8064 4.9632 4.9492 6.2632 2.5010 7.0327 4.3004 7.5229
H18 2.4091 2.7081 3.7607 2.1279 4.2632 3.3794 4.8948 1.0799 5.6515 3.8678 6.1371 2.1628 6.4568 3.4032 3.8064 4.2475 4.9632 6.2632 4.9492 7.0327 2.5010 7.5229 4.3004
H19 4.5325 5.6288 3.3908 6.8016 2.1446 8.0053 3.8699 7.0170 1.0814 9.2097 3.3961 8.3604 2.1489 9.3672 2.4991 8.0854 4.9492 6.2632 10.1396 4.2883 8.7415 2.4757 10.3946
H20 5.6288 4.5325 6.8016 3.3908 8.0053 2.1446 7.0170 3.8699 9.2097 1.0814 8.3604 3.3961 9.3672 2.1489 8.0854 2.4991 6.2632 4.9492 10.1396 8.7415 4.2883 10.3946 2.4757
H21 4.6246 4.7781 3.3878 6.1866 3.8630 6.7641 2.1409 7.1849 3.3939 8.1524 1.0818 8.5001 2.1506 8.9291 4.9432 6.2591 2.5010 7.0327 4.2883 8.7415 9.3164 2.4751 10.0021
H22 4.7781 4.6246 6.1866 3.3878 6.7641 3.8630 7.1849 2.1409 8.1524 3.3939 8.5001 1.0818 8.9291 2.1506 6.2591 4.9432 7.0327 2.5010 8.7415 4.2883 9.3164 10.0021 2.4751
H23 5.2826 5.9738 3.8620 7.3628 3.3859 8.2816 3.3882 8.0062 2.1476 9.6303 2.1510 9.3898 1.0818 10.1270 4.2963 8.0329 4.3004 7.5229 2.4757 10.3946 2.4751 10.0021 11.2046
H24 5.9738 5.2826 7.3628 3.8620 8.2816 3.3859 8.0062 3.3882 9.6303 2.1476 9.3898 2.1510 10.1270 1.0818 8.0329 4.2963 7.5229 4.3004 10.3946 2.4757 10.0021 2.4751 11.2046
Maximum atom distance is 11.2046Å 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 113.989 N1 C3 C5 115.978
N1 C3 C7 124.043 N2 N1 C3 113.989
N2 C4 C6 115.978 N2 C4 C8 124.043
C3 C5 C9 120.164 C3 C7 C11 119.839
C4 C6 C10 120.164 C4 C8 C12 119.839
C5 C3 C7 119.979 C5 C9 C13 119.812
C6 C4 C8 119.979 C6 C10 C14 119.812
C7 C11 C13 120.139 C8 C12 C14 120.139
C9 C13 C11 120.067 C10 C14 C12 120.067
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.029 C3 C7 H17 117.930
C4 C6 H16 118.029 C4 C8 H18 117.930
C5 C9 H19 120.028 C6 C10 H20 120.028
C7 C11 H21 119.972 C8 C12 H22 119.972
C9 C5 H15 121.806 C9 C13 H23 120.003
C10 C6 H16 121.806 C10 C14 H24 120.003
C11 C7 H17 122.231 C11 C13 H23 119.930
C12 C8 H18 122.231 C12 C14 H24 119.930
C13 C9 H19 120.161 C13 C11 H21 119.889
C14 C10 H20 120.161 C14 C12 H22 119.889

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