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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
PBEPBE/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0051 |
0.6346 |
0.0000 |
|
-0.3941 |
-0.4974 |
0.0000 |
| N2 |
0.0051 |
-0.6346 |
0.0000 |
|
0.3941 |
0.4974 |
0.0000 |
| C3 |
1.2791 |
1.2348 |
0.0000 |
|
-1.7708 |
-0.1591 |
0.0000 |
| C4 |
-1.2791 |
-1.2348 |
0.0000 |
|
1.7708 |
0.1591 |
0.0000 |
| C5 |
1.2882 |
2.6411 |
0.0000 |
|
-2.6600 |
-1.2486 |
0.0000 |
| C6 |
-1.2882 |
-2.6411 |
0.0000 |
|
2.6600 |
1.2486 |
0.0000 |
| C7 |
2.4989 |
0.5266 |
0.0000 |
|
-2.2764 |
1.1576 |
0.0000 |
| C8 |
-2.4989 |
-0.5266 |
0.0000 |
|
2.2764 |
-1.1576 |
0.0000 |
| C9 |
2.4989 |
3.3371 |
0.0000 |
|
-4.0395 |
-1.0311 |
0.0000 |
| C10 |
-2.4989 |
-3.3371 |
0.0000 |
|
4.0395 |
1.0311 |
0.0000 |
| C11 |
3.7023 |
1.2268 |
0.0000 |
|
-3.6528 |
1.3673 |
0.0000 |
| C12 |
-3.7023 |
-1.2268 |
0.0000 |
|
3.6528 |
-1.3673 |
0.0000 |
| C13 |
3.7077 |
2.6318 |
0.0000 |
|
-4.5384 |
0.2766 |
0.0000 |
| C14 |
-3.7077 |
-2.6318 |
0.0000 |
|
4.5384 |
-0.2766 |
0.0000 |
| H15 |
0.3272 |
3.1598 |
0.0000 |
|
-2.2371 |
-2.2554 |
0.0000 |
| H16 |
-0.3272 |
-3.1598 |
0.0000 |
|
2.2371 |
2.2554 |
0.0000 |
| H17 |
2.4657 |
-0.5637 |
0.0000 |
|
-1.5665 |
1.9859 |
0.0000 |
| H18 |
-2.4657 |
0.5637 |
0.0000 |
|
1.5665 |
-1.9859 |
0.0000 |
| H19 |
2.5010 |
4.4293 |
0.0000 |
|
-4.7263 |
-1.8803 |
0.0000 |
| H20 |
-2.5010 |
-4.4293 |
0.0000 |
|
4.7263 |
1.8803 |
0.0000 |
| H21 |
4.6489 |
0.6806 |
0.0000 |
|
-4.0473 |
2.3864 |
0.0000 |
| H22 |
-4.6489 |
-0.6806 |
0.0000 |
|
4.0473 |
-2.3864 |
0.0000 |
| H23 |
4.6566 |
3.1734 |
0.0000 |
|
-5.6171 |
0.4501 |
0.0000 |
| H24 |
-4.6566 |
-3.1734 |
0.0000 |
|
5.6171 |
-0.4501 |
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 |
|
1.2692 |
1.4176 |
2.2623 |
2.3872 |
3.5180 |
2.5063 |
2.7509 |
3.6843 |
4.6897 |
3.7544 |
4.1394 |
4.2159 |
4.9375 |
2.5470 |
3.8081 |
2.7461 |
2.4617 |
4.5476 |
5.6456 |
4.6542 |
4.8265 |
5.3082 |
6.0114 |
| N2 |
1.2692 |
| 2.2623 |
1.4176 |
3.5180 |
2.3872 |
2.7509 |
2.5063 |
4.6897 |
3.6843 |
4.1394 |
3.7544 |
4.9375 |
4.2159 |
3.8081 |
2.5470 |
2.4617 |
2.7461 |
5.6456 |
4.5476 |
4.8265 |
4.6542 |
6.0114 |
5.3082 |
| C3 |
1.4176 |
2.2623 |
| 3.5558 |
1.4063 |
4.6490 |
1.4105 |
4.1685 |
2.4306 |
5.9310 |
2.4232 |
5.5565 |
2.8017 |
6.3103 |
2.1475 |
4.6790 |
2.1547 |
3.8045 |
3.4202 |
6.8097 |
3.4151 |
6.2298 |
3.8943 |
7.3936 |
| C4 |
2.2623 |
1.4176 |
3.5558 |
| 4.6490 |
1.4063 |
4.1685 |
1.4105 |
5.9310 |
2.4306 |
5.5565 |
2.4232 |
6.3103 |
2.8017 |
4.6790 |
2.1475 |
3.8045 |
2.1547 |
6.8097 |
3.4202 |
6.2298 |
3.4151 |
7.3936 |
3.8943 |
| C5 |
2.3872 |
3.5180 |
1.4063 |
4.6490 |
| 5.8770 |
2.4365 |
4.9372 |
1.3965 |
7.0768 |
2.7979 |
6.3139 |
2.4195 |
7.2638 |
1.0921 |
6.0216 |
3.4143 |
4.2904 |
2.1607 |
8.0218 |
3.8907 |
6.8032 |
3.4102 |
8.3156 |
| C6 |
3.5180 |
2.3872 |
4.6490 |
1.4063 |
5.8770 |
| 4.9372 |
2.4365 |
7.0768 |
1.3965 |
6.3139 |
2.7979 |
7.2638 |
2.4195 |
6.0216 |
1.0921 |
4.2904 |
3.4143 |
8.0218 |
2.1607 |
6.8032 |
3.8907 |
8.3156 |
3.4102 |
| C7 |
2.5063 |
2.7509 |
1.4105 |
4.1685 |
2.4365 |
4.9372 |
| 5.1076 |
2.8105 |
6.3172 |
1.3923 |
6.4444 |
2.4276 |
6.9640 |
3.4132 |
4.6451 |
1.0908 |
4.9648 |
3.9027 |
7.0399 |
2.1555 |
7.2491 |
3.4148 |
8.0555 |
| C8 |
2.7509 |
2.5063 |
4.1685 |
1.4105 |
4.9372 |
2.4365 |
5.1076 |
| 6.3172 |
2.8105 |
6.4444 |
1.3923 |
6.9640 |
2.4276 |
4.6451 |
3.4132 |
4.9648 |
1.0908 |
7.0399 |
3.9027 |
7.2491 |
2.1555 |
8.0555 |
3.4148 |
| C9 |
3.6843 |
4.6897 |
2.4306 |
5.9310 |
1.3965 |
7.0768 |
2.8105 |
6.3172 |
| 8.3381 |
2.4294 |
7.6997 |
1.3996 |
8.6111 |
2.1789 |
7.0850 |
3.9010 |
5.6868 |
1.0922 |
9.2367 |
3.4176 |
8.1996 |
2.1639 |
9.6741 |
| C10 |
4.6897 |
3.6843 |
5.9310 |
2.4306 |
7.0768 |
1.3965 |
6.3172 |
2.8105 |
8.3381 |
| 7.6997 |
2.4294 |
8.6111 |
1.3996 |
7.0850 |
2.1789 |
5.6868 |
3.9010 |
9.2367 |
1.0922 |
8.1996 |
3.4176 |
9.6741 |
2.1639 |
| C11 |
3.7544 |
4.1394 |
2.4232 |
5.5565 |
2.7979 |
6.3139 |
1.3923 |
6.4444 |
2.4294 |
7.6997 |
| 7.8006 |
1.4050 |
8.3545 |
3.8895 |
5.9565 |
2.1760 |
6.2036 |
3.4205 |
8.3948 |
1.0929 |
8.5663 |
2.1679 |
9.4463 |
| C12 |
4.1394 |
3.7544 |
5.5565 |
2.4232 |
6.3139 |
2.7979 |
6.4444 |
1.3923 |
7.6997 |
2.4294 |
7.8006 |
| 8.3545 |
1.4050 |
5.9565 |
3.8895 |
6.2036 |
2.1760 |
8.3948 |
3.4205 |
8.5663 |
1.0929 |
9.4463 |
2.1679 |
| C13 |
4.2159 |
4.9375 |
2.8017 |
6.3103 |
2.4195 |
7.2638 |
2.4276 |
6.9640 |
1.3996 |
8.6111 |
1.4050 |
8.3545 |
| 9.0936 |
3.4215 |
7.0586 |
3.4284 |
6.5107 |
2.1650 |
9.4025 |
2.1663 |
8.9892 |
1.0926 |
10.1815 |
| C14 |
4.9375 |
4.2159 |
6.3103 |
2.8017 |
7.2638 |
2.4195 |
6.9640 |
2.4276 |
8.6111 |
1.3996 |
8.3545 |
1.4050 |
9.0936 |
| 7.0586 |
3.4215 |
6.5107 |
3.4284 |
9.4025 |
2.1650 |
8.9892 |
2.1663 |
10.1815 |
1.0926 |
| H15 |
2.5470 |
3.8081 |
2.1475 |
4.6790 |
1.0921 |
6.0216 |
3.4132 |
4.6451 |
2.1789 |
7.0850 |
3.8895 |
5.9565 |
3.4215 |
7.0586 |
| 6.3535 |
4.2940 |
3.8132 |
2.5173 |
8.0990 |
4.9823 |
6.2858 |
4.3294 |
8.0590 |
| H16 |
3.8081 |
2.5470 |
4.6790 |
2.1475 |
6.0216 |
1.0921 |
4.6451 |
3.4132 |
7.0850 |
2.1789 |
5.9565 |
3.8895 |
7.0586 |
3.4215 |
6.3535 |
| 3.8132 |
4.2940 |
8.0990 |
2.5173 |
6.2858 |
4.9823 |
8.0590 |
4.3294 |
| H17 |
2.7461 |
2.4617 |
2.1547 |
3.8045 |
3.4143 |
4.2904 |
1.0908 |
4.9648 |
3.9010 |
5.6868 |
2.1760 |
6.2036 |
3.4284 |
6.5107 |
4.2940 |
3.8132 |
| 5.0587 |
4.9932 |
6.2938 |
2.5129 |
7.1156 |
4.3319 |
7.5854 |
| H18 |
2.4617 |
2.7461 |
3.8045 |
2.1547 |
4.2904 |
3.4143 |
4.9648 |
1.0908 |
5.6868 |
3.9010 |
6.2036 |
2.1760 |
6.5107 |
3.4284 |
3.8132 |
4.2940 |
5.0587 |
| 6.2938 |
4.9932 |
7.1156 |
2.5129 |
7.5854 |
4.3319 |
| H19 |
4.5476 |
5.6456 |
3.4202 |
6.8097 |
2.1607 |
8.0218 |
3.9027 |
7.0399 |
1.0922 |
9.2367 |
3.4205 |
8.3948 |
2.1650 |
9.4025 |
2.5173 |
8.0990 |
4.9932 |
6.2938 |
| 10.1733 |
4.3205 |
8.7882 |
2.4948 |
10.4419 |
| H20 |
5.6456 |
4.5476 |
6.8097 |
3.4202 |
8.0218 |
2.1607 |
7.0399 |
3.9027 |
9.2367 |
1.0922 |
8.3948 |
3.4205 |
9.4025 |
2.1650 |
8.0990 |
2.5173 |
6.2938 |
4.9932 |
10.1733 |
| 8.7882 |
4.3205 |
10.4419 |
2.4948 |
| H21 |
4.6542 |
4.8265 |
3.4151 |
6.2298 |
3.8907 |
6.8032 |
2.1555 |
7.2491 |
3.4176 |
8.1996 |
1.0929 |
8.5663 |
2.1663 |
8.9892 |
4.9823 |
6.2858 |
2.5129 |
7.1156 |
4.3205 |
8.7882 |
| 9.3970 |
2.4928 |
10.0721 |
| H22 |
4.8265 |
4.6542 |
6.2298 |
3.4151 |
6.8032 |
3.8907 |
7.2491 |
2.1555 |
8.1996 |
3.4176 |
8.5663 |
1.0929 |
8.9892 |
2.1663 |
6.2858 |
4.9823 |
7.1156 |
2.5129 |
8.7882 |
4.3205 |
9.3970 |
| 10.0721 |
2.4928 |
| H23 |
5.3082 |
6.0114 |
3.8943 |
7.3936 |
3.4102 |
8.3156 |
3.4148 |
8.0555 |
2.1639 |
9.6741 |
2.1679 |
9.4463 |
1.0926 |
10.1815 |
4.3294 |
8.0590 |
4.3319 |
7.5854 |
2.4948 |
10.4419 |
2.4928 |
10.0721 |
| 11.2702 |
| H24 |
6.0114 |
5.3082 |
7.3936 |
3.8943 |
8.3156 |
3.4102 |
8.0555 |
3.4148 |
9.6741 |
2.1639 |
9.4463 |
2.1679 |
10.1815 |
1.0926 |
8.0590 |
4.3294 |
7.5854 |
4.3319 |
10.4419 |
2.4948 |
10.0721 |
2.4928 |
11.2702 |
|
Maximum atom distance is 11.2702Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.592 |
|
N1 |
C3 |
C5 |
115.421 |
|
N1 |
C3 |
C7 |
124.809 |
|
N2 |
N1 |
C3 |
114.592 |
|
N2 |
C4 |
C6 |
115.421 |
|
N2 |
C4 |
C8 |
124.809 |
|
C3 |
C5 |
C9 |
120.267 |
|
C3 |
C7 |
C11 |
119.668 |
|
C4 |
C6 |
C10 |
120.267 |
|
C4 |
C8 |
C12 |
119.668 |
|
C5 |
C3 |
C7 |
119.770 |
|
C5 |
C9 |
C13 |
119.840 |
|
C6 |
C4 |
C8 |
119.770 |
|
C6 |
C10 |
C14 |
119.840 |
|
C7 |
C11 |
C13 |
120.412 |
|
C8 |
C12 |
C14 |
120.412 |
|
C9 |
C13 |
C11 |
120.044 |
|
C10 |
C14 |
C12 |
120.044 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
117.991 |
|
C3 |
C7 |
H17 |
118.397 |
|
C4 |
C6 |
H16 |
117.991 |
|
C4 |
C8 |
H18 |
118.397 |
|
C5 |
C9 |
H19 |
120.007 |
|
C6 |
C10 |
H20 |
120.007 |
|
C7 |
C11 |
H21 |
119.824 |
|
C8 |
C12 |
H22 |
119.824 |
|
C9 |
C5 |
H15 |
121.742 |
|
C9 |
C13 |
H23 |
120.019 |
|
C10 |
C6 |
H16 |
121.742 |
|
C10 |
C14 |
H24 |
120.019 |
|
C11 |
C7 |
H17 |
121.934 |
|
C11 |
C13 |
H23 |
119.937 |
|
C12 |
C8 |
H18 |
121.934 |
|
C12 |
C14 |
H24 |
119.937 |
|
C13 |
C9 |
H19 |
120.154 |
|
C13 |
C11 |
H21 |
119.764 |
|
C14 |
C10 |
H20 |
120.154 |
|
C14 |
C12 |
H22 |
119.764 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.