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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

HF/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0027 0.6092 0.0000   -0.3763 -0.4791 0.0000
N2 -0.0027 -0.6092 0.0000   0.3763 0.4791 0.0000
C3 1.2874 1.2235 0.0000   -1.7674 -0.1748 0.0000
C4 -1.2874 -1.2235 0.0000   1.7674 0.1748 0.0000
C5 1.2851 2.6110 0.0000   -2.6179 -1.2712 0.0000
C6 -1.2851 -2.6110 0.0000   2.6179 1.2712 0.0000
C7 2.4953 0.5246 0.0000   -2.2914 1.1186 0.0000
C8 -2.4953 -0.5246 0.0000   2.2914 -1.1186 0.0000
C9 2.4859 3.3117 0.0000   -3.9958 -1.0865 0.0000
C10 -2.4859 -3.3117 0.0000   3.9958 1.0865 0.0000
C11 3.6872 1.2270 0.0000   -3.6634 1.2965 0.0000
C12 -3.6872 -1.2270 0.0000   3.6634 -1.2965 0.0000
C13 3.6872 2.6208 0.0000   -4.5195 0.1966 0.0000
C14 -3.6872 -2.6208 0.0000   4.5195 -0.1966 0.0000
H15 0.3390 3.1311 0.0000   -2.1907 -2.2626 0.0000
H16 -0.3390 -3.1311 0.0000   2.1907 2.2626 0.0000
H17 2.4915 -0.5525 0.0000   -1.6268 1.9663 0.0000
H18 -2.4915 0.5525 0.0000   1.6268 -1.9663 0.0000
H19 2.4794 4.3918 0.0000   -4.6541 -1.9429 0.0000
H20 -2.4794 -4.3918 0.0000   4.6541 1.9429 0.0000
H21 4.6244 0.6893 0.0000   -4.0726 2.2964 0.0000
H22 -4.6244 -0.6893 0.0000   4.0726 -2.2964 0.0000
H23 4.6233 3.1605 0.0000   -5.5896 0.3457 0.0000
H24 -4.6233 -3.1605 0.0000   5.5896 -0.3457 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 1.2184 1.4241 2.2412 2.3774 3.4682 2.4940 2.7432 3.6701 4.6439 3.7360 4.1216 4.1979 4.9039 2.5442 3.7559 2.7466 2.4948 4.5213 5.5831 4.6224 4.8058 5.2782 5.9674
N2 1.2184 2.2412 1.4241 3.4682 2.3774 2.7432 2.4940 4.6439 3.6701 4.1216 3.7360 4.9039 4.1979 3.7559 2.5442 2.4948 2.7466 5.5831 4.5213 4.8058 4.6224 5.9674 5.2782
C3 1.4241 2.2412 3.5521 1.3875 4.6175 1.3955 4.1671 2.4076 5.8996 2.3998 5.5455 2.7770 6.2869 2.1303 4.6484 2.1457 3.8380 3.3851 6.7617 3.3794 6.2135 3.8574 7.3590
C4 2.2412 1.4241 3.5521 4.6175 1.3875 4.1671 1.3955 5.8996 2.4076 5.5455 2.3998 6.2869 2.7770 4.6484 2.1303 3.8380 2.1457 6.7617 3.3851 6.2135 3.3794 7.3590 3.8574
C5 2.3774 3.4682 1.3875 4.6175 5.8203 2.4120 4.9116 1.3902 7.0213 2.7723 6.2813 2.4022 7.2177 1.0796 5.9674 3.3858 4.3012 2.1442 7.9505 3.8528 6.7686 3.3831 8.2595
C6 3.4682 2.3774 4.6175 1.3875 5.8203 4.9116 2.4120 7.0213 1.3902 6.2813 2.7723 7.2177 2.4022 5.9674 1.0796 4.3012 3.3858 7.9505 2.1442 6.7686 3.8528 8.2595 3.3831
C7 2.4940 2.7432 1.3955 4.1671 2.4120 4.9116 5.0997 2.7870 6.2872 1.3835 6.4259 2.4113 6.9367 3.3827 4.6258 1.0772 4.9868 3.8672 6.9942 2.1354 7.2224 3.3876 8.0159
C8 2.7432 2.4940 4.1671 1.3955 4.9116 2.4120 5.0997 6.2872 2.7870 6.4259 1.3835 6.9367 2.4113 4.6258 3.3827 4.9868 1.0772 6.9942 3.8672 7.2224 2.1354 8.0159 3.3876
C9 3.6701 4.6439 2.4076 5.8996 1.3902 7.0213 2.7870 6.2872 8.2817 2.4060 7.6620 1.3859 8.5616 2.1544 7.0348 3.8642 5.6909 1.0802 9.1650 3.3838 8.1586 2.1428 9.6140
C10 4.6439 3.6701 5.8996 2.4076 7.0213 1.3902 6.2872 2.7870 8.2817 7.6620 2.4060 8.5616 1.3859 7.0348 2.1544 5.6909 3.8642 9.1650 1.0802 8.1586 3.3838 9.6140 2.1428
C11 3.7360 4.1216 2.3998 5.5455 2.7723 6.2813 1.3835 6.4259 2.4060 7.6620 7.7721 1.3937 8.3180 3.8518 5.9333 2.1440 6.2154 3.3875 8.3426 1.0804 8.5296 2.1481 9.3976
C12 4.1216 3.7360 5.5455 2.3998 6.2813 2.7723 6.4259 1.3835 7.6620 2.4060 7.7721 8.3180 1.3937 5.9333 3.8518 6.2154 2.1440 8.3426 3.3875 8.5296 1.0804 9.3976 2.1481
C13 4.1979 4.9039 2.7770 6.2869 2.4022 7.2177 2.4113 6.9367 1.3859 8.5616 1.3937 8.3180 9.0475 3.3869 7.0210 3.3911 6.5157 2.1437 9.3383 2.1468 8.9464 1.0805 10.1236
C14 4.9039 4.1979 6.2869 2.7770 7.2177 2.4022 6.9367 2.4113 8.5616 1.3859 8.3180 1.3937 9.0475 7.0210 3.3869 6.5157 3.3911 9.3383 2.1437 8.9464 2.1468 10.1236 1.0805
H15 2.5442 3.7559 2.1303 4.6484 1.0796 5.9674 3.3827 4.6258 2.1544 7.0348 3.8518 5.9333 3.3869 7.0210 6.2988 4.2664 3.8289 2.4840 8.0335 4.9322 6.2634 4.2844 8.0130
H16 3.7559 2.5442 4.6484 2.1303 5.9674 1.0796 4.6258 3.3827 7.0348 2.1544 5.9333 3.8518 7.0210 3.3869 6.2988 3.8289 4.2664 8.0335 2.4840 6.2634 4.9322 8.0130 4.2844
H17 2.7466 2.4948 2.1457 3.8380 3.3858 4.3012 1.0772 4.9868 3.8642 5.6909 2.1440 6.2154 3.3911 6.5157 4.2664 3.8289 5.1040 4.9443 6.2809 2.4680 7.1171 4.2814 7.5777
H18 2.4948 2.7466 3.8380 2.1457 4.3012 3.3858 4.9868 1.0772 5.6909 3.8642 6.2154 2.1440 6.5157 3.3911 3.8289 4.2664 5.1040 6.2809 4.9443 7.1171 2.4680 7.5777 4.2814
H19 4.5213 5.5831 3.3851 6.7617 2.1442 7.9505 3.8672 6.9942 1.0802 9.1650 3.3875 8.3426 2.1437 9.3383 2.4840 8.0335 4.9443 6.2809 10.0867 4.2790 8.7338 2.4724 10.3675
H20 5.5831 4.5213 6.7617 3.3851 7.9505 2.1442 6.9942 3.8672 9.1650 1.0802 8.3426 3.3875 9.3383 2.1437 8.0335 2.4840 6.2809 4.9443 10.0867 8.7338 4.2790 10.3675 2.4724
H21 4.6224 4.8058 3.3794 6.2135 3.8528 6.7686 2.1354 7.2224 3.3838 8.1586 1.0804 8.5296 2.1468 8.9464 4.9322 6.2634 2.4680 7.1171 4.2790 8.7338 9.3509 2.4712 10.0170
H22 4.8058 4.6224 6.2135 3.3794 6.7686 3.8528 7.2224 2.1354 8.1586 3.3838 8.5296 1.0804 8.9464 2.1468 6.2634 4.9322 7.1171 2.4680 8.7338 4.2790 9.3509 10.0170 2.4712
H23 5.2782 5.9674 3.8574 7.3590 3.3831 8.2595 3.3876 8.0159 2.1428 9.6140 2.1481 9.3976 1.0805 10.1236 4.2844 8.0130 4.2814 7.5777 2.4724 10.3675 2.4712 10.0170 11.2006
H24 5.9674 5.2782 7.3590 3.8574 8.2595 3.3831 8.0159 3.3876 9.6140 2.1428 9.3976 2.1481 10.1236 1.0805 8.0130 4.2844 7.5777 4.2814 10.3675 2.4724 10.0170 2.4712 11.2006
Maximum atom distance is 11.2006Å 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 115.807 N1 C3 C5 115.460
N1 C3 C7 124.391 N2 N1 C3 115.807
N2 C4 C6 115.460 N2 C4 C8 124.391
C3 C5 C9 120.166 C3 C7 C11 119.437
C4 C6 C10 120.166 C4 C8 C12 119.437
C5 C3 C7 120.149 C5 C9 C13 119.835
C6 C4 C8 120.149 C6 C10 C14 119.835
C7 C11 C13 120.509 C8 C12 C14 120.509
C9 C13 C11 119.903 C10 C14 C12 119.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.894 C3 C7 H17 119.850
C4 C6 H16 118.894 C4 C8 H18 119.850
C5 C9 H19 119.916 C6 C10 H20 119.916
C7 C11 H21 119.642 C8 C12 H22 119.642
C9 C5 H15 120.941 C9 C13 H23 120.130
C10 C6 H16 120.941 C10 C14 H24 120.130
C11 C7 H17 120.712 C11 C13 H23 119.967
C12 C8 H18 120.712 C12 C14 H24 119.967
C13 C9 H19 120.248 C13 C11 H21 119.849
C14 C10 H20 120.248 C14 C12 H22 119.849

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