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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
B97D3/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0011 |
0.6348 |
0.0000 |
|
-0.3936 |
-0.4981 |
0.0000 |
| N2 |
0.0011 |
-0.6348 |
0.0000 |
|
0.3936 |
0.4981 |
0.0000 |
| C3 |
1.2863 |
1.2328 |
0.0000 |
|
-1.7738 |
-0.1670 |
0.0000 |
| C4 |
-1.2863 |
-1.2328 |
0.0000 |
|
1.7738 |
0.1670 |
0.0000 |
| C5 |
1.2938 |
2.6420 |
0.0000 |
|
-2.6552 |
-1.2665 |
0.0000 |
| C6 |
-1.2938 |
-2.6420 |
0.0000 |
|
2.6552 |
1.2665 |
0.0000 |
| C7 |
2.5078 |
0.5216 |
0.0000 |
|
-2.2892 |
1.1492 |
0.0000 |
| C8 |
-2.5078 |
-0.5216 |
0.0000 |
|
2.2892 |
-1.1492 |
0.0000 |
| C9 |
2.5078 |
3.3394 |
0.0000 |
|
-4.0397 |
-1.0589 |
0.0000 |
| C10 |
-2.5078 |
-3.3394 |
0.0000 |
|
4.0397 |
1.0589 |
0.0000 |
| C11 |
3.7135 |
1.2247 |
0.0000 |
|
-3.6708 |
1.3473 |
0.0000 |
| C12 |
-3.7135 |
-1.2247 |
0.0000 |
|
3.6708 |
-1.3473 |
0.0000 |
| C13 |
3.7196 |
2.6329 |
0.0000 |
|
-4.5504 |
0.2476 |
0.0000 |
| C14 |
-3.7196 |
-2.6329 |
0.0000 |
|
4.5504 |
-0.2476 |
0.0000 |
| H15 |
0.3376 |
3.1640 |
0.0000 |
|
-2.2302 |
-2.2696 |
0.0000 |
| H16 |
-0.3376 |
-3.1640 |
0.0000 |
|
2.2302 |
2.2696 |
0.0000 |
| H17 |
2.4839 |
-0.5658 |
0.0000 |
|
-1.5949 |
1.9865 |
0.0000 |
| H18 |
-2.4839 |
0.5658 |
0.0000 |
|
1.5949 |
-1.9865 |
0.0000 |
| H19 |
2.5094 |
4.4293 |
0.0000 |
|
-4.7181 |
-1.9119 |
0.0000 |
| H20 |
-2.5094 |
-4.4293 |
0.0000 |
|
4.7181 |
1.9119 |
0.0000 |
| H21 |
4.6578 |
0.6795 |
0.0000 |
|
-4.0720 |
2.3612 |
0.0000 |
| H22 |
-4.6578 |
-0.6795 |
0.0000 |
|
4.0720 |
-2.3612 |
0.0000 |
| H23 |
4.6665 |
3.1728 |
0.0000 |
|
-5.6279 |
0.4129 |
0.0000 |
| H24 |
-4.6665 |
-3.1728 |
0.0000 |
|
5.6279 |
-0.4129 |
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 |
|
1.2697 |
1.4194 |
2.2672 |
2.3886 |
3.5226 |
2.5114 |
2.7606 |
3.6890 |
4.6988 |
3.7611 |
4.1521 |
4.2232 |
4.9503 |
2.5518 |
3.8137 |
2.7598 |
2.4838 |
4.5497 |
5.6513 |
4.6590 |
4.8386 |
5.3130 |
6.0220 |
| N2 |
1.2697 |
| 2.2672 |
1.4194 |
3.5226 |
2.3886 |
2.7606 |
2.5114 |
4.6988 |
3.6890 |
4.1521 |
3.7611 |
4.9503 |
4.2232 |
3.8137 |
2.5518 |
2.4838 |
2.7598 |
5.6513 |
4.5497 |
4.8386 |
4.6590 |
6.0220 |
5.3130 |
| C3 |
1.4194 |
2.2672 |
| 3.5634 |
1.4092 |
4.6552 |
1.4134 |
4.1800 |
2.4351 |
5.9414 |
2.4272 |
5.5711 |
2.8073 |
6.3247 |
2.1516 |
4.6871 |
2.1608 |
3.8287 |
3.4224 |
6.8166 |
3.4166 |
6.2441 |
3.8974 |
7.4058 |
| C4 |
2.2672 |
1.4194 |
3.5634 |
| 4.6552 |
1.4092 |
4.1800 |
1.4134 |
5.9414 |
2.4351 |
5.5711 |
2.4272 |
6.3247 |
2.8073 |
4.6871 |
2.1516 |
3.8287 |
2.1608 |
6.8166 |
3.4224 |
6.2441 |
3.4166 |
7.4058 |
3.8974 |
| C5 |
2.3886 |
3.5226 |
1.4092 |
4.6552 |
| 5.8836 |
2.4433 |
4.9458 |
1.4000 |
7.0873 |
2.8042 |
6.3265 |
2.4258 |
7.2773 |
1.0895 |
6.0309 |
3.4214 |
4.3107 |
2.1614 |
8.0291 |
3.8946 |
6.8157 |
3.4142 |
8.3270 |
| C6 |
3.5226 |
2.3886 |
4.6552 |
1.4092 |
5.8836 |
| 4.9458 |
2.4433 |
7.0873 |
1.4000 |
6.3265 |
2.8042 |
7.2773 |
2.4258 |
6.0309 |
1.0895 |
4.3107 |
3.4214 |
8.0291 |
2.1614 |
6.8157 |
3.8946 |
8.3270 |
3.4142 |
| C7 |
2.5114 |
2.7606 |
1.4134 |
4.1800 |
2.4433 |
4.9458 |
| 5.1229 |
2.8178 |
6.3296 |
1.3957 |
6.4617 |
2.4343 |
6.9807 |
3.4193 |
4.6562 |
1.0877 |
4.9918 |
3.9076 |
7.0486 |
2.1558 |
7.2655 |
3.4189 |
8.0697 |
| C8 |
2.7606 |
2.5114 |
4.1800 |
1.4134 |
4.9458 |
2.4433 |
5.1229 |
| 6.3296 |
2.8178 |
6.4617 |
1.3957 |
6.9807 |
2.4343 |
4.6562 |
3.4193 |
4.9918 |
1.0877 |
7.0486 |
3.9076 |
7.2655 |
2.1558 |
8.0697 |
3.4189 |
| C9 |
3.6890 |
4.6988 |
2.4351 |
5.9414 |
1.4000 |
7.0873 |
2.8178 |
6.3296 |
| 8.3524 |
2.4343 |
7.7159 |
1.4028 |
8.6283 |
2.1773 |
7.0987 |
3.9053 |
5.7105 |
1.0898 |
9.2479 |
3.4202 |
8.2156 |
2.1652 |
9.6892 |
| C10 |
4.6988 |
3.6890 |
5.9414 |
2.4351 |
7.0873 |
1.4000 |
6.3296 |
2.8178 |
8.3524 |
| 7.7159 |
2.4343 |
8.6283 |
1.4028 |
7.0987 |
2.1773 |
5.7105 |
3.9053 |
9.2479 |
1.0898 |
8.2156 |
3.4202 |
9.6892 |
2.1652 |
| C11 |
3.7611 |
4.1521 |
2.4272 |
5.5711 |
2.8042 |
6.3265 |
1.3957 |
6.4617 |
2.4343 |
7.7159 |
| 7.8204 |
1.4082 |
8.3744 |
3.8933 |
5.9726 |
2.1720 |
6.2323 |
3.4233 |
8.4078 |
1.0904 |
8.5851 |
2.1687 |
9.4638 |
| C12 |
4.1521 |
3.7611 |
5.5711 |
2.4272 |
6.3265 |
2.8042 |
6.4617 |
1.3957 |
7.7159 |
2.4343 |
7.8204 |
| 8.3744 |
1.4082 |
5.9726 |
3.8933 |
6.2323 |
2.1720 |
8.4078 |
3.4233 |
8.5851 |
1.0904 |
9.4638 |
2.1687 |
| C13 |
4.2232 |
4.9503 |
2.8073 |
6.3247 |
2.4258 |
7.2773 |
2.4343 |
6.9807 |
1.4028 |
8.6283 |
1.4082 |
8.3744 |
| 9.1142 |
3.4235 |
7.0756 |
3.4290 |
6.5388 |
2.1660 |
9.4167 |
2.1670 |
9.0084 |
1.0901 |
10.1997 |
| C14 |
4.9503 |
4.2232 |
6.3247 |
2.8073 |
7.2773 |
2.4258 |
6.9807 |
2.4343 |
8.6283 |
1.4028 |
8.3744 |
1.4082 |
9.1142 |
| 7.0756 |
3.4235 |
6.5388 |
3.4290 |
9.4167 |
2.1660 |
9.0084 |
2.1670 |
10.1997 |
1.0901 |
| H15 |
2.5518 |
3.8137 |
2.1516 |
4.6871 |
1.0895 |
6.0309 |
3.4193 |
4.6562 |
2.1773 |
7.0987 |
3.8933 |
5.9726 |
3.4235 |
7.0756 |
| 6.3640 |
4.3033 |
3.8356 |
2.5135 |
8.1095 |
4.9837 |
6.3028 |
4.3290 |
8.0744 |
| H16 |
3.8137 |
2.5518 |
4.6871 |
2.1516 |
6.0309 |
1.0895 |
4.6562 |
3.4193 |
7.0987 |
2.1773 |
5.9726 |
3.8933 |
7.0756 |
3.4235 |
6.3640 |
| 3.8356 |
4.3033 |
8.1095 |
2.5135 |
6.3028 |
4.9837 |
8.0744 |
4.3290 |
| H17 |
2.7598 |
2.4838 |
2.1608 |
3.8287 |
3.4214 |
4.3107 |
1.0877 |
4.9918 |
3.9053 |
5.7105 |
2.1720 |
6.2323 |
3.4290 |
6.5388 |
4.3033 |
3.8356 |
| 5.0950 |
4.9951 |
6.3134 |
2.5053 |
7.1426 |
4.3291 |
7.6109 |
| H18 |
2.4838 |
2.7598 |
3.8287 |
2.1608 |
4.3107 |
3.4214 |
4.9918 |
1.0877 |
5.7105 |
3.9053 |
6.2323 |
2.1720 |
6.5388 |
3.4290 |
3.8356 |
4.3033 |
5.0950 |
| 6.3134 |
4.9951 |
7.1426 |
2.5053 |
7.6109 |
4.3291 |
| H19 |
4.5497 |
5.6513 |
3.4224 |
6.8166 |
2.1614 |
8.0291 |
3.9076 |
7.0486 |
1.0898 |
9.2479 |
3.4233 |
8.4078 |
2.1660 |
9.4167 |
2.5135 |
8.1095 |
4.9951 |
6.3134 |
| 10.1814 |
4.3216 |
8.8015 |
2.4964 |
10.4539 |
| H20 |
5.6513 |
4.5497 |
6.8166 |
3.4224 |
8.0291 |
2.1614 |
7.0486 |
3.9076 |
9.2479 |
1.0898 |
8.4078 |
3.4233 |
9.4167 |
2.1660 |
8.1095 |
2.5135 |
6.3134 |
4.9951 |
10.1814 |
| 8.8015 |
4.3216 |
10.4539 |
2.4964 |
| H21 |
4.6590 |
4.8386 |
3.4166 |
6.2441 |
3.8946 |
6.8157 |
2.1558 |
7.2655 |
3.4202 |
8.2156 |
1.0904 |
8.5851 |
2.1670 |
9.0084 |
4.9837 |
6.3028 |
2.5053 |
7.1426 |
4.3216 |
8.8015 |
| 9.4141 |
2.4933 |
10.0887 |
| H22 |
4.8386 |
4.6590 |
6.2441 |
3.4166 |
6.8157 |
3.8946 |
7.2655 |
2.1558 |
8.2156 |
3.4202 |
8.5851 |
1.0904 |
9.0084 |
2.1670 |
6.3028 |
4.9837 |
7.1426 |
2.5053 |
8.8015 |
4.3216 |
9.4141 |
| 10.0887 |
2.4933 |
| H23 |
5.3130 |
6.0220 |
3.8974 |
7.4058 |
3.4142 |
8.3270 |
3.4189 |
8.0697 |
2.1652 |
9.6892 |
2.1687 |
9.4638 |
1.0901 |
10.1997 |
4.3290 |
8.0744 |
4.3291 |
7.6109 |
2.4964 |
10.4539 |
2.4933 |
10.0887 |
| 11.2860 |
| H24 |
6.0220 |
5.3130 |
7.4058 |
3.8974 |
8.3270 |
3.4142 |
8.0697 |
3.4189 |
9.6892 |
2.1652 |
9.4638 |
2.1687 |
10.1997 |
1.0901 |
8.0744 |
4.3290 |
7.6109 |
4.3291 |
10.4539 |
2.4964 |
10.0887 |
2.4933 |
11.2860 |
|
Maximum atom distance is 11.2860Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
116.055 |
|
N1 |
C3 |
C5 |
115.598 |
|
N1 |
C3 |
C7 |
124.335 |
|
N2 |
N1 |
C3 |
116.055 |
|
N2 |
C4 |
C6 |
115.598 |
|
N2 |
C4 |
C8 |
124.335 |
|
C3 |
C5 |
C9 |
120.136 |
|
C3 |
C7 |
C11 |
119.511 |
|
C4 |
C6 |
C10 |
120.136 |
|
C4 |
C8 |
C12 |
119.511 |
|
C5 |
C3 |
C7 |
120.067 |
|
C5 |
C9 |
C13 |
119.851 |
|
C6 |
C4 |
C8 |
120.067 |
|
C6 |
C10 |
C14 |
119.851 |
|
C7 |
C11 |
C13 |
120.448 |
|
C8 |
C12 |
C14 |
120.448 |
|
C9 |
C13 |
C11 |
119.987 |
|
C10 |
C14 |
C12 |
119.987 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.540 |
|
C3 |
C7 |
H17 |
119.229 |
|
C4 |
C6 |
H16 |
118.540 |
|
C4 |
C8 |
H18 |
119.229 |
|
C5 |
C9 |
H19 |
119.890 |
|
C6 |
C10 |
H20 |
119.890 |
|
C7 |
C11 |
H21 |
119.711 |
|
C8 |
C12 |
H22 |
119.711 |
|
C9 |
C5 |
H15 |
121.324 |
|
C9 |
C13 |
H23 |
120.098 |
|
C10 |
C6 |
H16 |
121.324 |
|
C10 |
C14 |
H24 |
120.098 |
|
C11 |
C7 |
H17 |
121.260 |
|
C11 |
C13 |
H23 |
119.915 |
|
C12 |
C8 |
H18 |
121.260 |
|
C12 |
C14 |
H24 |
119.915 |
|
C13 |
C9 |
H19 |
120.259 |
|
C13 |
C11 |
H21 |
119.840 |
|
C14 |
C10 |
H20 |
120.259 |
|
C14 |
C12 |
H22 |
119.840 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.