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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
B3PW91/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0061 |
0.6284 |
0.0000 |
|
-0.3860 |
-0.4959 |
0.0000 |
| N2 |
0.0061 |
-0.6284 |
0.0000 |
|
0.3860 |
0.4959 |
0.0000 |
| C3 |
1.2736 |
1.2302 |
0.0000 |
|
-1.7624 |
-0.1714 |
0.0000 |
| C4 |
-1.2736 |
-1.2302 |
0.0000 |
|
1.7624 |
0.1714 |
0.0000 |
| C5 |
1.2797 |
2.6290 |
0.0000 |
|
-2.6370 |
-1.2631 |
0.0000 |
| C6 |
-1.2797 |
-2.6290 |
0.0000 |
|
2.6370 |
1.2631 |
0.0000 |
| C7 |
2.4860 |
0.5238 |
0.0000 |
|
-2.2726 |
1.1357 |
0.0000 |
| C8 |
-2.4860 |
-0.5238 |
0.0000 |
|
2.2726 |
-1.1357 |
0.0000 |
| C9 |
2.4860 |
3.3231 |
0.0000 |
|
-4.0133 |
-1.0566 |
0.0000 |
| C10 |
-2.4860 |
-3.3231 |
0.0000 |
|
4.0133 |
1.0566 |
0.0000 |
| C11 |
3.6850 |
1.2218 |
0.0000 |
|
-3.6456 |
1.3346 |
0.0000 |
| C12 |
-3.6850 |
-1.2218 |
0.0000 |
|
3.6456 |
-1.3346 |
0.0000 |
| C13 |
3.6897 |
2.6207 |
0.0000 |
|
-4.5192 |
0.2420 |
0.0000 |
| C14 |
-3.6897 |
-2.6207 |
0.0000 |
|
4.5192 |
-0.2420 |
0.0000 |
| H15 |
0.3252 |
3.1467 |
0.0000 |
|
-2.2114 |
-2.2621 |
0.0000 |
| H16 |
-0.3252 |
-3.1467 |
0.0000 |
|
2.2114 |
2.2621 |
0.0000 |
| H17 |
2.4563 |
-0.5604 |
0.0000 |
|
-1.5752 |
1.9663 |
0.0000 |
| H18 |
-2.4563 |
0.5604 |
0.0000 |
|
1.5752 |
-1.9663 |
0.0000 |
| H19 |
2.4875 |
4.4092 |
0.0000 |
|
-4.6899 |
-1.9063 |
0.0000 |
| H20 |
-2.4875 |
-4.4092 |
0.0000 |
|
4.6899 |
1.9063 |
0.0000 |
| H21 |
4.6256 |
0.6778 |
0.0000 |
|
-4.0440 |
2.3455 |
0.0000 |
| H22 |
-4.6256 |
-0.6778 |
0.0000 |
|
4.0440 |
-2.3455 |
0.0000 |
| H23 |
4.6333 |
3.1591 |
0.0000 |
|
-5.5930 |
0.4071 |
0.0000 |
| H24 |
-4.6333 |
-3.1591 |
0.0000 |
|
5.5930 |
-0.4071 |
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 |
|
1.2569 |
1.4142 |
2.2497 |
2.3781 |
3.4975 |
2.4943 |
2.7345 |
3.6704 |
4.6652 |
3.7385 |
4.1180 |
4.1986 |
4.9118 |
2.5400 |
3.7886 |
2.7343 |
2.4511 |
4.5291 |
5.6156 |
4.6320 |
4.8006 |
5.2847 |
5.9797 |
| N2 |
1.2569 |
| 2.2497 |
1.4142 |
3.4975 |
2.3781 |
2.7345 |
2.4943 |
4.6652 |
3.6704 |
4.1180 |
3.7385 |
4.9118 |
4.1986 |
3.7886 |
2.5400 |
2.4511 |
2.7343 |
5.6156 |
4.5291 |
4.8006 |
4.6320 |
5.9797 |
5.2847 |
| C3 |
1.4142 |
2.2497 |
| 3.5415 |
1.3988 |
4.6274 |
1.4032 |
4.1486 |
2.4187 |
5.9048 |
2.4114 |
5.5317 |
2.7876 |
6.2821 |
2.1384 |
4.6598 |
2.1459 |
3.7896 |
3.4029 |
6.7786 |
3.3972 |
6.2001 |
3.8740 |
7.3592 |
| C4 |
2.2497 |
1.4142 |
3.5415 |
| 4.6274 |
1.3988 |
4.1486 |
1.4032 |
5.9048 |
2.4187 |
5.5317 |
2.4114 |
6.2821 |
2.7876 |
4.6598 |
2.1384 |
3.7896 |
2.1459 |
6.7786 |
3.4029 |
6.2001 |
3.3972 |
7.3592 |
3.8740 |
| C5 |
2.3781 |
3.4975 |
1.3988 |
4.6274 |
| 5.8478 |
2.4263 |
4.9112 |
1.3917 |
7.0433 |
2.7867 |
6.2830 |
2.4100 |
7.2287 |
1.0859 |
5.9945 |
3.3995 |
4.2704 |
2.1513 |
7.9830 |
3.8733 |
6.7681 |
3.3953 |
8.2744 |
| C6 |
3.4975 |
2.3781 |
4.6274 |
1.3988 |
5.8478 |
| 4.9112 |
2.4263 |
7.0433 |
1.3917 |
6.2830 |
2.7867 |
7.2287 |
2.4100 |
5.9945 |
1.0859 |
4.2704 |
3.3995 |
7.9830 |
2.1513 |
6.7681 |
3.8733 |
8.2744 |
3.3953 |
| C7 |
2.4943 |
2.7345 |
1.4032 |
4.1486 |
2.4263 |
4.9112 |
| 5.0811 |
2.7993 |
6.2864 |
1.3874 |
6.4131 |
2.4179 |
6.9302 |
3.3984 |
4.6234 |
1.0846 |
4.9424 |
3.8855 |
7.0050 |
2.1451 |
7.2124 |
3.3994 |
8.0155 |
| C8 |
2.7345 |
2.4943 |
4.1486 |
1.4032 |
4.9112 |
2.4263 |
5.0811 |
| 6.2864 |
2.7993 |
6.4131 |
1.3874 |
6.9302 |
2.4179 |
4.6234 |
3.3984 |
4.9424 |
1.0846 |
7.0050 |
3.8855 |
7.2124 |
2.1451 |
8.0155 |
3.3994 |
| C9 |
3.6704 |
4.6652 |
2.4187 |
5.9048 |
1.3917 |
7.0433 |
2.7993 |
6.2864 |
| 8.3001 |
2.4193 |
7.6640 |
1.3937 |
8.5713 |
2.1680 |
7.0542 |
3.8836 |
5.6620 |
1.0861 |
9.1937 |
3.4023 |
8.1598 |
2.1536 |
9.6282 |
| C10 |
4.6652 |
3.6704 |
5.9048 |
2.4187 |
7.0433 |
1.3917 |
6.2864 |
2.7993 |
8.3001 |
| 7.6640 |
2.4193 |
8.5713 |
1.3937 |
7.0542 |
2.1680 |
5.6620 |
3.8836 |
9.1937 |
1.0861 |
8.1598 |
3.4023 |
9.6282 |
2.1536 |
| C11 |
3.7385 |
4.1180 |
2.4114 |
5.5317 |
2.7867 |
6.2830 |
1.3874 |
6.4131 |
2.4193 |
7.6640 |
| 7.7645 |
1.3989 |
8.3157 |
3.8721 |
5.9301 |
2.1647 |
6.1768 |
3.4049 |
8.3551 |
1.0866 |
8.5249 |
2.1570 |
9.4014 |
| C12 |
4.1180 |
3.7385 |
5.5317 |
2.4114 |
6.2830 |
2.7867 |
6.4131 |
1.3874 |
7.6640 |
2.4193 |
7.7645 |
| 8.3157 |
1.3989 |
5.9301 |
3.8721 |
6.1768 |
2.1647 |
8.3551 |
3.4049 |
8.5249 |
1.0866 |
9.4014 |
2.1570 |
| C13 |
4.1986 |
4.9118 |
2.7876 |
6.2821 |
2.4100 |
7.2287 |
2.4179 |
6.9302 |
1.3937 |
8.5713 |
1.3989 |
8.3157 |
| 9.0514 |
3.4054 |
7.0273 |
3.4118 |
6.4821 |
2.1550 |
9.3583 |
2.1565 |
8.9457 |
1.0864 |
10.1331 |
| C14 |
4.9118 |
4.1986 |
6.2821 |
2.7876 |
7.2287 |
2.4100 |
6.9302 |
2.4179 |
8.5713 |
1.3937 |
8.3157 |
1.3989 |
9.0514 |
| 7.0273 |
3.4054 |
6.4821 |
3.4118 |
9.3583 |
2.1550 |
8.9457 |
2.1565 |
10.1331 |
1.0864 |
| H15 |
2.5400 |
3.7886 |
2.1384 |
4.6598 |
1.0859 |
5.9945 |
3.3984 |
4.6234 |
2.1680 |
7.0542 |
3.8721 |
5.9301 |
3.4054 |
7.0273 |
| 6.3270 |
4.2760 |
3.7981 |
2.5039 |
8.0625 |
4.9587 |
6.2560 |
4.3081 |
8.0219 |
| H16 |
3.7886 |
2.5400 |
4.6598 |
2.1384 |
5.9945 |
1.0859 |
4.6234 |
3.3984 |
7.0542 |
2.1680 |
5.9301 |
3.8721 |
7.0273 |
3.4054 |
6.3270 |
| 3.7981 |
4.2760 |
8.0625 |
2.5039 |
6.2560 |
4.9587 |
8.0219 |
4.3081 |
| H17 |
2.7343 |
2.4511 |
2.1459 |
3.7896 |
3.3995 |
4.2704 |
1.0846 |
4.9424 |
3.8836 |
5.6620 |
2.1647 |
6.1768 |
3.4118 |
6.4821 |
4.2760 |
3.7981 |
| 5.0388 |
4.9697 |
6.2653 |
2.4978 |
7.0828 |
4.3098 |
7.5509 |
| H18 |
2.4511 |
2.7343 |
3.7896 |
2.1459 |
4.2704 |
3.3995 |
4.9424 |
1.0846 |
5.6620 |
3.8836 |
6.1768 |
2.1647 |
6.4821 |
3.4118 |
3.7981 |
4.2760 |
5.0388 |
| 6.2653 |
4.9697 |
7.0828 |
2.4978 |
7.5509 |
4.3098 |
| H19 |
4.5291 |
5.6156 |
3.4029 |
6.7786 |
2.1513 |
7.9830 |
3.8855 |
7.0050 |
1.0861 |
9.1937 |
3.4049 |
8.3551 |
2.1550 |
9.3583 |
2.5039 |
8.0625 |
4.9697 |
6.2653 |
| 10.1250 |
4.3006 |
8.7449 |
2.4834 |
10.3916 |
| H20 |
5.6156 |
4.5291 |
6.7786 |
3.4029 |
7.9830 |
2.1513 |
7.0050 |
3.8855 |
9.1937 |
1.0861 |
8.3551 |
3.4049 |
9.3583 |
2.1550 |
8.0625 |
2.5039 |
6.2653 |
4.9697 |
10.1250 |
| 8.7449 |
4.3006 |
10.3916 |
2.4834 |
| H21 |
4.6320 |
4.8006 |
3.3972 |
6.2001 |
3.8733 |
6.7681 |
2.1451 |
7.2124 |
3.4023 |
8.1598 |
1.0866 |
8.5249 |
2.1565 |
8.9457 |
4.9587 |
6.2560 |
2.4978 |
7.0828 |
4.3006 |
8.7449 |
| 9.3500 |
2.4813 |
10.0224 |
| H22 |
4.8006 |
4.6320 |
6.2001 |
3.3972 |
6.7681 |
3.8733 |
7.2124 |
2.1451 |
8.1598 |
3.4023 |
8.5249 |
1.0866 |
8.9457 |
2.1565 |
6.2560 |
4.9587 |
7.0828 |
2.4978 |
8.7449 |
4.3006 |
9.3500 |
| 10.0224 |
2.4813 |
| H23 |
5.2847 |
5.9797 |
3.8740 |
7.3592 |
3.3953 |
8.2744 |
3.3994 |
8.0155 |
2.1536 |
9.6282 |
2.1570 |
9.4014 |
1.0864 |
10.1331 |
4.3081 |
8.0219 |
4.3098 |
7.5509 |
2.4834 |
10.3916 |
2.4813 |
10.0224 |
| 11.2156 |
| H24 |
5.9797 |
5.2847 |
7.3592 |
3.8740 |
8.2744 |
3.3953 |
8.0155 |
3.3994 |
9.6282 |
2.1536 |
9.4014 |
2.1570 |
10.1331 |
1.0864 |
8.0219 |
4.3081 |
7.5509 |
4.3098 |
10.3916 |
2.4834 |
10.0224 |
2.4813 |
11.2156 |
|
Maximum atom distance is 11.2156Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.629 |
|
N1 |
C3 |
C5 |
115.432 |
|
N1 |
C3 |
C7 |
124.587 |
|
N2 |
N1 |
C3 |
114.629 |
|
N2 |
C4 |
C6 |
115.432 |
|
N2 |
C4 |
C8 |
124.587 |
|
C3 |
C5 |
C9 |
120.164 |
|
C3 |
C7 |
C11 |
119.564 |
|
C4 |
C6 |
C10 |
120.164 |
|
C4 |
C8 |
C12 |
119.564 |
|
C5 |
C3 |
C7 |
119.981 |
|
C5 |
C9 |
C13 |
119.820 |
|
C6 |
C4 |
C8 |
119.981 |
|
C6 |
C10 |
C14 |
119.820 |
|
C7 |
C11 |
C13 |
120.401 |
|
C8 |
C12 |
C14 |
120.401 |
|
C9 |
C13 |
C11 |
120.070 |
|
C10 |
C14 |
C12 |
120.070 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.229 |
|
C3 |
C7 |
H17 |
118.659 |
|
C4 |
C6 |
H16 |
118.229 |
|
C4 |
C8 |
H18 |
118.659 |
|
C5 |
C9 |
H19 |
119.996 |
|
C6 |
C10 |
H20 |
119.996 |
|
C7 |
C11 |
H21 |
119.751 |
|
C8 |
C12 |
H22 |
119.751 |
|
C9 |
C5 |
H15 |
121.607 |
|
C9 |
C13 |
H23 |
120.026 |
|
C10 |
C6 |
H16 |
121.607 |
|
C10 |
C14 |
H24 |
120.026 |
|
C11 |
C7 |
H17 |
121.777 |
|
C11 |
C13 |
H23 |
119.904 |
|
C12 |
C8 |
H18 |
121.777 |
|
C12 |
C14 |
H24 |
119.904 |
|
C13 |
C9 |
H19 |
120.184 |
|
C13 |
C11 |
H21 |
119.848 |
|
C14 |
C10 |
H20 |
120.184 |
|
C14 |
C12 |
H22 |
119.848 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.