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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

B97D3/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0011 0.6348 0.0000   -0.3936 -0.4981 0.0000
N2 0.0011 -0.6348 0.0000   0.3936 0.4981 0.0000
C3 1.2863 1.2328 0.0000   -1.7738 -0.1670 0.0000
C4 -1.2863 -1.2328 0.0000   1.7738 0.1670 0.0000
C5 1.2938 2.6420 0.0000   -2.6552 -1.2665 0.0000
C6 -1.2938 -2.6420 0.0000   2.6552 1.2665 0.0000
C7 2.5078 0.5216 0.0000   -2.2892 1.1492 0.0000
C8 -2.5078 -0.5216 0.0000   2.2892 -1.1492 0.0000
C9 2.5078 3.3394 0.0000   -4.0397 -1.0589 0.0000
C10 -2.5078 -3.3394 0.0000   4.0397 1.0589 0.0000
C11 3.7135 1.2247 0.0000   -3.6708 1.3473 0.0000
C12 -3.7135 -1.2247 0.0000   3.6708 -1.3473 0.0000
C13 3.7196 2.6329 0.0000   -4.5504 0.2476 0.0000
C14 -3.7196 -2.6329 0.0000   4.5504 -0.2476 0.0000
H15 0.3376 3.1640 0.0000   -2.2302 -2.2696 0.0000
H16 -0.3376 -3.1640 0.0000   2.2302 2.2696 0.0000
H17 2.4839 -0.5658 0.0000   -1.5949 1.9865 0.0000
H18 -2.4839 0.5658 0.0000   1.5949 -1.9865 0.0000
H19 2.5094 4.4293 0.0000   -4.7181 -1.9119 0.0000
H20 -2.5094 -4.4293 0.0000   4.7181 1.9119 0.0000
H21 4.6578 0.6795 0.0000   -4.0720 2.3612 0.0000
H22 -4.6578 -0.6795 0.0000   4.0720 -2.3612 0.0000
H23 4.6665 3.1728 0.0000   -5.6279 0.4129 0.0000
H24 -4.6665 -3.1728 0.0000   5.6279 -0.4129 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 1.2697 1.4194 2.2672 2.3886 3.5226 2.5114 2.7606 3.6890 4.6988 3.7611 4.1521 4.2232 4.9503 2.5518 3.8137 2.7598 2.4838 4.5497 5.6513 4.6590 4.8386 5.3130 6.0220
N2 1.2697 2.2672 1.4194 3.5226 2.3886 2.7606 2.5114 4.6988 3.6890 4.1521 3.7611 4.9503 4.2232 3.8137 2.5518 2.4838 2.7598 5.6513 4.5497 4.8386 4.6590 6.0220 5.3130
C3 1.4194 2.2672 3.5634 1.4092 4.6552 1.4134 4.1800 2.4351 5.9414 2.4272 5.5711 2.8073 6.3247 2.1516 4.6871 2.1608 3.8287 3.4224 6.8166 3.4166 6.2441 3.8974 7.4058
C4 2.2672 1.4194 3.5634 4.6552 1.4092 4.1800 1.4134 5.9414 2.4351 5.5711 2.4272 6.3247 2.8073 4.6871 2.1516 3.8287 2.1608 6.8166 3.4224 6.2441 3.4166 7.4058 3.8974
C5 2.3886 3.5226 1.4092 4.6552 5.8836 2.4433 4.9458 1.4000 7.0873 2.8042 6.3265 2.4258 7.2773 1.0895 6.0309 3.4214 4.3107 2.1614 8.0291 3.8946 6.8157 3.4142 8.3270
C6 3.5226 2.3886 4.6552 1.4092 5.8836 4.9458 2.4433 7.0873 1.4000 6.3265 2.8042 7.2773 2.4258 6.0309 1.0895 4.3107 3.4214 8.0291 2.1614 6.8157 3.8946 8.3270 3.4142
C7 2.5114 2.7606 1.4134 4.1800 2.4433 4.9458 5.1229 2.8178 6.3296 1.3957 6.4617 2.4343 6.9807 3.4193 4.6562 1.0877 4.9918 3.9076 7.0486 2.1558 7.2655 3.4189 8.0697
C8 2.7606 2.5114 4.1800 1.4134 4.9458 2.4433 5.1229 6.3296 2.8178 6.4617 1.3957 6.9807 2.4343 4.6562 3.4193 4.9918 1.0877 7.0486 3.9076 7.2655 2.1558 8.0697 3.4189
C9 3.6890 4.6988 2.4351 5.9414 1.4000 7.0873 2.8178 6.3296 8.3524 2.4343 7.7159 1.4028 8.6283 2.1773 7.0987 3.9053 5.7105 1.0898 9.2479 3.4202 8.2156 2.1652 9.6892
C10 4.6988 3.6890 5.9414 2.4351 7.0873 1.4000 6.3296 2.8178 8.3524 7.7159 2.4343 8.6283 1.4028 7.0987 2.1773 5.7105 3.9053 9.2479 1.0898 8.2156 3.4202 9.6892 2.1652
C11 3.7611 4.1521 2.4272 5.5711 2.8042 6.3265 1.3957 6.4617 2.4343 7.7159 7.8204 1.4082 8.3744 3.8933 5.9726 2.1720 6.2323 3.4233 8.4078 1.0904 8.5851 2.1687 9.4638
C12 4.1521 3.7611 5.5711 2.4272 6.3265 2.8042 6.4617 1.3957 7.7159 2.4343 7.8204 8.3744 1.4082 5.9726 3.8933 6.2323 2.1720 8.4078 3.4233 8.5851 1.0904 9.4638 2.1687
C13 4.2232 4.9503 2.8073 6.3247 2.4258 7.2773 2.4343 6.9807 1.4028 8.6283 1.4082 8.3744 9.1142 3.4235 7.0756 3.4290 6.5388 2.1660 9.4167 2.1670 9.0084 1.0901 10.1997
C14 4.9503 4.2232 6.3247 2.8073 7.2773 2.4258 6.9807 2.4343 8.6283 1.4028 8.3744 1.4082 9.1142 7.0756 3.4235 6.5388 3.4290 9.4167 2.1660 9.0084 2.1670 10.1997 1.0901
H15 2.5518 3.8137 2.1516 4.6871 1.0895 6.0309 3.4193 4.6562 2.1773 7.0987 3.8933 5.9726 3.4235 7.0756 6.3640 4.3033 3.8356 2.5135 8.1095 4.9837 6.3028 4.3290 8.0744
H16 3.8137 2.5518 4.6871 2.1516 6.0309 1.0895 4.6562 3.4193 7.0987 2.1773 5.9726 3.8933 7.0756 3.4235 6.3640 3.8356 4.3033 8.1095 2.5135 6.3028 4.9837 8.0744 4.3290
H17 2.7598 2.4838 2.1608 3.8287 3.4214 4.3107 1.0877 4.9918 3.9053 5.7105 2.1720 6.2323 3.4290 6.5388 4.3033 3.8356 5.0950 4.9951 6.3134 2.5053 7.1426 4.3291 7.6109
H18 2.4838 2.7598 3.8287 2.1608 4.3107 3.4214 4.9918 1.0877 5.7105 3.9053 6.2323 2.1720 6.5388 3.4290 3.8356 4.3033 5.0950 6.3134 4.9951 7.1426 2.5053 7.6109 4.3291
H19 4.5497 5.6513 3.4224 6.8166 2.1614 8.0291 3.9076 7.0486 1.0898 9.2479 3.4233 8.4078 2.1660 9.4167 2.5135 8.1095 4.9951 6.3134 10.1814 4.3216 8.8015 2.4964 10.4539
H20 5.6513 4.5497 6.8166 3.4224 8.0291 2.1614 7.0486 3.9076 9.2479 1.0898 8.4078 3.4233 9.4167 2.1660 8.1095 2.5135 6.3134 4.9951 10.1814 8.8015 4.3216 10.4539 2.4964
H21 4.6590 4.8386 3.4166 6.2441 3.8946 6.8157 2.1558 7.2655 3.4202 8.2156 1.0904 8.5851 2.1670 9.0084 4.9837 6.3028 2.5053 7.1426 4.3216 8.8015 9.4141 2.4933 10.0887
H22 4.8386 4.6590 6.2441 3.4166 6.8157 3.8946 7.2655 2.1558 8.2156 3.4202 8.5851 1.0904 9.0084 2.1670 6.3028 4.9837 7.1426 2.5053 8.8015 4.3216 9.4141 10.0887 2.4933
H23 5.3130 6.0220 3.8974 7.4058 3.4142 8.3270 3.4189 8.0697 2.1652 9.6892 2.1687 9.4638 1.0901 10.1997 4.3290 8.0744 4.3291 7.6109 2.4964 10.4539 2.4933 10.0887 11.2860
H24 6.0220 5.3130 7.4058 3.8974 8.3270 3.4142 8.0697 3.4189 9.6892 2.1652 9.4638 2.1687 10.1997 1.0901 8.0744 4.3290 7.6109 4.3291 10.4539 2.4964 10.0887 2.4933 11.2860
Maximum atom distance is 11.2860Å 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 116.055 N1 C3 C5 115.598
N1 C3 C7 124.335 N2 N1 C3 116.055
N2 C4 C6 115.598 N2 C4 C8 124.335
C3 C5 C9 120.136 C3 C7 C11 119.511
C4 C6 C10 120.136 C4 C8 C12 119.511
C5 C3 C7 120.067 C5 C9 C13 119.851
C6 C4 C8 120.067 C6 C10 C14 119.851
C7 C11 C13 120.448 C8 C12 C14 120.448
C9 C13 C11 119.987 C10 C14 C12 119.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.540 C3 C7 H17 119.229
C4 C6 H16 118.540 C4 C8 H18 119.229
C5 C9 H19 119.890 C6 C10 H20 119.890
C7 C11 H21 119.711 C8 C12 H22 119.711
C9 C5 H15 121.324 C9 C13 H23 120.098
C10 C6 H16 121.324 C10 C14 H24 120.098
C11 C7 H17 121.260 C11 C13 H23 119.915
C12 C8 H18 121.260 C12 C14 H24 119.915
C13 C9 H19 120.259 C13 C11 H21 119.840
C14 C10 H20 120.259 C14 C12 H22 119.840

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