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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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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.
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.