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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.