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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/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0026 0.6196 0.0000   -0.3823 -0.4876 0.0000
N2 -0.0026 -0.6196 0.0000   0.3823 0.4876 0.0000
C3 1.2846 1.2462 0.0000   -1.7791 -0.1957 0.0000
C4 -1.2846 -1.2462 0.0000   1.7791 0.1957 0.0000
C5 1.2842 2.6287 0.0000   -2.6270 -1.2876 0.0000
C6 -1.2842 -2.6287 0.0000   2.6270 1.2876 0.0000
C7 2.4856 0.5517 0.0000   -2.3012 1.0896 0.0000
C8 -2.4856 -0.5517 0.0000   2.3012 -1.0896 0.0000
C9 2.4797 3.3242 0.0000   -3.9978 -1.1033 0.0000
C10 -2.4797 -3.3242 0.0000   3.9978 1.1033 0.0000
C11 3.6777 1.2454 0.0000   -3.6681 1.2733 0.0000
C12 -3.6777 -1.2454 0.0000   3.6681 -1.2733 0.0000
C13 3.6777 2.6330 0.0000   -4.5196 0.1776 0.0000
C14 -3.6777 -2.6330 0.0000   4.5196 -0.1776 0.0000
H15 0.3436 3.1393 0.0000   -2.1976 -2.2680 0.0000
H16 -0.3436 -3.1393 0.0000   2.1976 2.2680 0.0000
H17 2.4640 -0.5167 0.0000   -1.6286 1.9199 0.0000
H18 -2.4640 0.5167 0.0000   1.6286 -1.9199 0.0000
H19 2.4751 4.3956 0.0000   -4.6516 -1.9521 0.0000
H20 -2.4751 -4.3956 0.0000   4.6516 1.9521 0.0000
H21 4.6059 0.7097 0.0000   -4.0723 2.2658 0.0000
H22 -4.6059 -0.7097 0.0000   4.0723 -2.2658 0.0000
H23 4.6063 3.1682 0.0000   -5.5813 0.3248 0.0000
H24 -4.6063 -3.1682 0.0000   5.5813 -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 1.2392 1.4269 2.2668 2.3831 3.4939 2.4839 2.7502 3.6675 4.6600 3.7280 4.1259 4.1905 4.9117 2.5427 3.7748 2.7110 2.4688 4.5135 5.5939 4.6041 4.7964 5.2621 5.9658
N2 1.2392 2.2668 1.4269 3.4939 2.3831 2.7502 2.4839 4.6600 3.6675 4.1259 3.7280 4.9117 4.1905 3.7748 2.5427 2.4688 2.7110 5.5939 4.5135 4.7964 4.6041 5.9658 5.2621
C3 1.4269 2.2668 3.5796 1.3825 4.6491 1.3873 4.1770 2.3972 5.9211 2.3931 5.5527 2.7659 6.2987 2.1141 4.6780 2.1210 3.8190 3.3669 6.7798 3.3643 6.2067 3.8377 7.3614
C4 2.2668 1.4269 3.5796 4.6491 1.3825 4.1770 1.3873 5.9211 2.3972 5.5527 2.3931 6.2987 2.7659 4.6780 2.1141 3.8190 2.1210 6.7798 3.3669 6.2067 3.3643 7.3614 3.8377
C5 2.3831 3.4939 1.3825 4.6491 5.8513 2.3994 4.9322 1.3831 7.0431 2.7645 6.2952 2.3935 7.2323 1.0703 5.9933 3.3593 4.3023 2.1308 7.9671 3.8361 6.7704 3.3656 8.2646
C6 3.4939 2.3831 4.6491 1.3825 5.8513 4.9322 2.3994 7.0431 1.3831 6.2952 2.7645 7.2323 2.3935 5.9933 1.0703 4.3023 3.3593 7.9671 2.1308 6.7704 3.8361 8.2646 3.3656
C7 2.4839 2.7502 1.3873 4.1770 2.3994 4.9322 5.0922 2.7726 6.2990 1.3792 6.4200 2.3986 6.9375 3.3592 4.6506 1.0686 4.9497 3.8440 7.0061 2.1261 7.2028 3.3680 8.0083
C8 2.7502 2.4839 4.1770 1.3873 4.9322 2.3994 5.0922 6.2990 2.7726 6.4200 1.3792 6.9375 2.3986 4.6506 3.3592 4.9497 1.0686 7.0061 3.8440 7.2028 2.1261 8.0083 3.3680
C9 3.6675 4.6600 2.3972 5.9211 1.3831 7.0431 2.7726 6.2990 8.2945 2.3993 7.6678 1.3831 8.5675 2.1441 7.0533 3.8409 5.6853 1.0714 9.1732 3.3699 8.1534 2.1323 9.6106
C10 4.6600 3.6675 5.9211 2.3972 7.0431 1.3831 6.2990 2.7726 8.2945 7.6678 2.3993 8.5675 1.3831 7.0533 2.1441 5.6853 3.8409 9.1732 1.0714 8.1534 3.3699 9.6106 2.1323
C11 3.7280 4.1259 2.3931 5.5527 2.7645 6.2952 1.3792 6.4200 2.3993 7.6678 7.7657 1.3877 8.3153 3.8345 5.9495 2.1396 6.1848 3.3720 8.3474 1.0717 8.5112 2.1353 9.3864
C12 4.1259 3.7280 5.5527 2.3931 6.2952 2.7645 6.4200 1.3792 7.6678 2.3993 7.7657 8.3153 1.3877 5.9495 3.8345 6.1848 2.1396 8.3474 3.3720 8.5112 1.0717 9.3864 2.1353
C13 4.1905 4.9117 2.7659 6.2987 2.3935 7.2323 2.3986 6.9375 1.3831 8.5675 1.3877 8.3153 9.0462 3.3723 7.0350 3.3755 6.4961 2.1338 9.3413 2.1356 8.9326 1.0718 10.1134
C14 4.9117 4.1905 6.2987 2.7659 7.2323 2.3935 6.9375 2.3986 8.5675 1.3831 8.3153 1.3877 9.0462 7.0350 3.3723 6.4961 3.3755 9.3413 2.1338 8.9326 2.1356 10.1134 1.0718
H15 2.5427 3.7748 2.1141 4.6780 1.0703 5.9933 3.3592 4.6506 2.1441 7.0533 3.8345 5.9495 3.3723 7.0350 6.3161 4.2264 3.8420 2.4742 8.0449 4.9061 6.2699 4.2628 8.0179
H16 3.7748 2.5427 4.6780 2.1141 5.9933 1.0703 4.6506 3.3592 7.0533 2.1441 5.9495 3.8345 7.0350 3.3723 6.3161 3.8420 4.2264 8.0449 2.4742 6.2699 4.9061 8.0179 4.2628
H17 2.7110 2.4688 2.1210 3.8190 3.3593 4.3023 1.0686 4.9497 3.8409 5.6853 2.1396 6.1848 3.3755 6.4961 4.2264 3.8420 5.0351 4.9123 6.2802 2.4681 7.0725 4.2624 7.5512
H18 2.4688 2.7110 3.8190 2.1210 4.3023 3.3593 4.9497 1.0686 5.6853 3.8409 6.1848 2.1396 6.4961 3.3755 3.8420 4.2264 5.0351 6.2802 4.9123 7.0725 2.4681 7.5512 4.2624
H19 4.5135 5.5939 3.3669 6.7798 2.1308 7.9671 3.8440 7.0061 1.0714 9.1732 3.3720 8.3474 2.1338 9.3413 2.4742 8.0449 4.9123 6.2802 10.0892 4.2575 8.7295 2.4594 10.3614
H20 5.5939 4.5135 6.7798 3.3669 7.9671 2.1308 7.0061 3.8440 9.1732 1.0714 8.3474 3.3720 9.3413 2.1338 8.0449 2.4742 6.2802 4.9123 10.0892 8.7295 4.2575 10.3614 2.4594
H21 4.6041 4.7964 3.3643 6.2067 3.8361 6.7704 2.1261 7.2028 3.3699 8.1534 1.0717 8.5112 2.1356 8.9326 4.9061 6.2699 2.4681 7.0725 4.2575 8.7295 9.3204 2.4586 9.9951
H22 4.7964 4.6041 6.2067 3.3643 6.7704 3.8361 7.2028 2.1261 8.1534 3.3699 8.5112 1.0717 8.9326 2.1356 6.2699 4.9061 7.0725 2.4681 8.7295 4.2575 9.3204 9.9951 2.4586
H23 5.2621 5.9658 3.8377 7.3614 3.3656 8.2646 3.3680 8.0083 2.1323 9.6106 2.1353 9.3864 1.0718 10.1134 4.2628 8.0179 4.2624 7.5512 2.4594 10.3614 2.4586 9.9951 11.1814
H24 5.9658 5.2621 7.3614 3.8377 8.2646 3.3656 8.0083 3.3680 9.6106 2.1323 9.3864 2.1353 10.1134 1.0718 8.0179 4.2628 7.5512 4.2624 10.3614 2.4594 9.9951 2.4586 11.1814
Maximum atom distance is 11.1814Å 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 116.293 N1 C3 C5 116.031
N1 C3 C7 123.911 N2 N1 C3 116.293
N2 C4 C6 116.031 N2 C4 C8 123.911
C3 C5 C9 120.174 C3 C7 C11 119.763
C4 C6 C10 120.174 C4 C8 C12 119.763
C5 C3 C7 120.058 C5 C9 C13 119.825
C6 C4 C8 120.058 C6 C10 C14 119.825
C7 C11 C13 120.196 C8 C12 C14 120.196
C9 C13 C11 119.983 C10 C14 C12 119.983
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.513 C3 C7 H17 118.880
C4 C6 H16 118.513 C4 C8 H18 118.880
C5 C9 H19 119.945 C6 C10 H20 119.945
C7 C11 H21 119.812 C8 C12 H22 119.812
C9 C5 H15 121.313 C9 C13 H23 120.060
C10 C6 H16 121.313 C10 C14 H24 120.060
C11 C7 H17 121.356 C11 C13 H23 119.957
C12 C8 H18 121.356 C12 C14 H24 119.957
C13 C9 H19 120.229 C13 C11 H21 119.992
C14 C10 H20 120.229 C14 C12 H22 119.992

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