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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

MP2=FULL/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0067 0.6547 0.0000   -0.4034 -0.5156 0.0000
N2 0.0067 -0.6547 0.0000   0.4034 0.5156 0.0000
C3 1.3059 1.2640 0.0000   -1.8092 -0.1723 0.0000
C4 -1.3059 -1.2640 0.0000   1.8092 0.1723 0.0000
C5 1.3059 2.6765 0.0000   -2.6910 -1.2757 0.0000
C6 -1.3059 -2.6765 0.0000   2.6910 1.2757 0.0000
C7 2.5235 0.5400 0.0000   -2.3085 1.1535 0.0000
C8 -2.5235 -0.5400 0.0000   2.3085 -1.1535 0.0000
C9 2.5300 3.3763 0.0000   -4.0842 -1.0582 0.0000
C10 -2.5300 -3.3763 0.0000   4.0842 1.0582 0.0000
C11 3.7406 1.2465 0.0000   -3.7004 1.3613 0.0000
C12 -3.7406 -1.2465 0.0000   3.7004 -1.3613 0.0000
C13 3.7491 2.6628 0.0000   -4.5911 0.2602 0.0000
C14 -3.7491 -2.6628 0.0000   4.5911 -0.2602 0.0000
H15 0.3478 3.1983 0.0000   -2.2683 -2.2814 0.0000
H16 -0.3478 -3.1983 0.0000   2.2683 2.2814 0.0000
H17 2.4972 -0.5491 0.0000   -1.6080 1.9879 0.0000
H18 -2.4972 0.5491 0.0000   1.6080 -1.9879 0.0000
H19 2.5345 4.4669 0.0000   -4.7684 -1.9074 0.0000
H20 -2.5345 -4.4669 0.0000   4.7684 1.9074 0.0000
H21 4.6838 0.6984 0.0000   -4.0951 2.3783 0.0000
H22 -4.6838 -0.6984 0.0000   4.0951 -2.3783 0.0000
H23 4.6974 3.2019 0.0000   -5.6685 0.4311 0.0000
H24 -4.6974 -3.2019 0.0000   5.6685 -0.4311 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 1.3094 1.4471 2.3171 2.4106 3.5755 2.5328 2.7859 3.7205 4.7556 3.7938 4.1900 4.2589 5.0011 2.5682 3.8680 2.7782 2.4927 4.5815 5.7113 4.6907 4.8689 5.3495 6.0725
N2 1.3094 2.3171 1.4471 3.5755 2.4106 2.7859 2.5328 4.7556 3.7205 4.1900 3.7938 5.0011 4.2589 3.8680 2.5682 2.4927 2.7782 5.7113 4.5815 4.8689 4.6907 6.0725 5.3495
C3 1.4471 2.3171 3.6348 1.4125 4.7275 1.4166 4.2330 2.4413 6.0205 2.4348 5.6365 2.8153 6.4010 2.1585 4.7589 2.1695 3.8697 3.4304 6.8986 3.4250 6.3030 3.9061 7.4822
C4 2.3171 1.4471 3.6348 4.7275 1.4125 4.2330 1.4166 6.0205 2.4413 5.6365 2.4348 6.4010 2.8153 4.7589 2.1585 3.8697 2.1695 6.8986 3.4304 6.3030 3.4250 7.4822 3.9061
C5 2.4106 3.5755 1.4125 4.7275 5.9562 2.4592 5.0010 1.4100 7.1659 2.8236 6.3920 2.4432 7.3526 1.0909 6.1031 3.4386 4.3576 2.1713 8.1102 3.9145 6.8751 3.4320 8.4021
C6 3.5755 2.4106 4.7275 1.4125 5.9562 5.0010 2.4592 7.1659 1.4100 6.3920 2.8236 7.3526 2.4432 6.1031 1.0909 4.3576 3.4386 8.1102 2.1713 6.8751 3.9145 8.4021 3.4320
C7 2.5328 2.7859 1.4166 4.2330 2.4592 5.0010 5.1612 2.8363 6.3933 1.4073 6.5139 2.4512 7.0429 3.4351 4.7137 1.0894 5.0207 3.9269 7.1170 2.1661 7.3129 3.4368 8.1328
C8 2.7859 2.5328 4.2330 1.4166 5.0010 2.4592 5.1612 6.3933 2.8363 6.5139 1.4073 7.0429 2.4512 4.7137 3.4351 5.0207 1.0894 7.1170 3.9269 7.3129 2.1661 8.1328 3.4368
C9 3.7205 4.7556 2.4413 6.0205 1.4100 7.1659 2.8363 6.3933 8.4381 2.4497 7.7904 1.4125 8.7119 2.1895 7.1768 3.9255 5.7676 1.0906 9.3361 3.4365 8.2851 2.1744 9.7728
C10 4.7556 3.7205 6.0205 2.4413 7.1659 1.4100 6.3933 2.8363 8.4381 7.7904 2.4497 8.7119 1.4125 7.1768 2.1895 5.7676 3.9255 9.3361 1.0906 8.2851 3.4365 9.7728 2.1744
C11 3.7938 4.1900 2.4348 5.6365 2.8236 6.3920 1.4073 6.5139 2.4497 7.7904 7.8857 1.4163 8.4485 3.9141 6.0392 2.1841 6.2766 3.4388 8.4864 1.0909 8.6460 2.1769 9.5388
C12 4.1900 3.7938 5.6365 2.4348 6.3920 2.8236 6.5139 1.4073 7.7904 2.4497 7.8857 8.4485 1.4163 6.0392 3.9141 6.2766 2.1841 8.4864 3.4388 8.6460 1.0909 9.5388 2.1769
C13 4.2589 5.0011 2.8153 6.4010 2.4432 7.3526 2.4512 7.0429 1.4125 8.7119 1.4163 8.4485 9.1970 3.4431 7.1510 3.4473 6.5942 2.1748 9.5034 2.1754 9.0781 1.0909 10.2829
C14 5.0011 4.2589 6.4010 2.8153 7.3526 2.4432 7.0429 2.4512 8.7119 1.4125 8.4485 1.4163 9.1970 7.1510 3.4431 6.5942 3.4473 9.5034 2.1748 9.0781 2.1754 10.2829 1.0909
H15 2.5682 3.8680 2.1585 4.7589 1.0909 6.1031 3.4351 4.7137 2.1895 7.1768 3.9141 6.0392 3.4431 7.1510 6.4343 4.3200 3.8874 2.5280 8.1891 5.0050 6.3641 4.3496 8.1496
H16 3.8680 2.5682 4.7589 2.1585 6.1031 1.0909 4.7137 3.4351 7.1768 2.1895 6.0392 3.9141 7.1510 3.4431 6.4343 3.8874 4.3200 8.1891 2.5280 6.3641 5.0050 8.1496 4.3496
H17 2.7782 2.4927 2.1695 3.8697 3.4386 4.3576 1.0894 5.0207 3.9255 5.7676 2.1841 6.2766 3.4473 6.5942 4.3200 3.8874 5.1137 5.0161 6.3770 2.5175 7.1825 4.3487 7.6681
H18 2.4927 2.7782 3.8697 2.1695 4.3576 3.4386 5.0207 1.0894 5.7676 3.9255 6.2766 2.1841 6.5942 3.4473 3.8874 4.3200 5.1137 6.3770 5.0161 7.1825 2.5175 7.6681 4.3487
H19 4.5815 5.7113 3.4304 6.8986 2.1713 8.1102 3.9269 7.1170 1.0906 9.3361 3.4388 8.4864 2.1748 9.5034 2.5280 8.1891 5.0161 6.3770 10.2716 4.3383 8.8760 2.5057 10.5408
H20 5.7113 4.5815 6.8986 3.4304 8.1102 2.1713 7.1170 3.9269 9.3361 1.0906 8.4864 3.4388 9.5034 2.1748 8.1891 2.5280 6.3770 5.0161 10.2716 8.8760 4.3383 10.5408 2.5057
H21 4.6907 4.8689 3.4250 6.3030 3.9145 6.8751 2.1661 7.3129 3.4365 8.2851 1.0909 8.6460 2.1754 9.0781 5.0050 6.3641 2.5175 7.1825 4.3383 8.8760 9.4712 2.5035 10.1597
H22 4.8689 4.6907 6.3030 3.4250 6.8751 3.9145 7.3129 2.1661 8.2851 3.4365 8.6460 1.0909 9.0781 2.1754 6.3641 5.0050 7.1825 2.5175 8.8760 4.3383 9.4712 10.1597 2.5035
H23 5.3495 6.0725 3.9061 7.4822 3.4320 8.4021 3.4368 8.1328 2.1744 9.7728 2.1769 9.5388 1.0909 10.2829 4.3496 8.1496 4.3487 7.6681 2.5057 10.5408 2.5035 10.1597 11.3697
H24 6.0725 5.3495 7.4822 3.9061 8.4021 3.4320 8.1328 3.4368 9.7728 2.1744 9.5388 2.1769 10.2829 1.0909 8.1496 4.3496 7.6681 4.3487 10.5408 2.5057 10.1597 2.5035 11.3697
Maximum atom distance is 11.3697Å 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 114.315 N1 C3 C5 114.903
N1 C3 C7 124.359 N2 N1 C3 114.315
N2 C4 C6 114.903 N2 C4 C8 124.359
C3 C5 C9 119.752 C3 C7 C11 119.126
C4 C6 C10 119.752 C4 C8 C12 119.126
C5 C3 C7 120.738 C5 C9 C13 119.909
C6 C4 C8 120.738 C6 C10 C14 119.909
C7 C11 C13 120.479 C8 C12 C14 120.479
C9 C13 C11 119.996 C10 C14 C12 119.996
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.574 C3 C7 H17 119.354
C4 C6 H16 118.574 C4 C8 H18 119.354
C5 C9 H19 119.984 C6 C10 H20 119.984
C7 C11 H21 119.703 C8 C12 H22 119.703
C9 C5 H15 121.674 C9 C13 H23 120.047
C10 C6 H16 121.674 C10 C14 H24 120.047
C11 C7 H17 121.520 C11 C13 H23 119.957
C12 C8 H18 121.520 C12 C14 H24 119.957
C13 C9 H19 120.107 C13 C11 H21 119.818
C14 C10 H20 120.107 C14 C12 H22 119.818

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