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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
BLYP/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0014 |
0.6347 |
0.0000 |
|
-0.3909 |
-0.5001 |
0.0000 |
| N2 |
-0.0014 |
-0.6347 |
0.0000 |
|
0.3909 |
0.5001 |
0.0000 |
| C3 |
1.2928 |
1.2374 |
0.0000 |
|
-1.7802 |
-0.1827 |
0.0000 |
| C4 |
-1.2928 |
-1.2374 |
0.0000 |
|
1.7802 |
0.1827 |
0.0000 |
| C5 |
1.3027 |
2.6444 |
0.0000 |
|
-2.6520 |
-1.2872 |
0.0000 |
| C6 |
-1.3027 |
-2.6444 |
0.0000 |
|
2.6520 |
1.2872 |
0.0000 |
| C7 |
2.5140 |
0.5301 |
0.0000 |
|
-2.3096 |
1.1254 |
0.0000 |
| C8 |
-2.5140 |
-0.5301 |
0.0000 |
|
2.3096 |
-1.1254 |
0.0000 |
| C9 |
2.5140 |
3.3408 |
0.0000 |
|
-4.0356 |
-1.0929 |
0.0000 |
| C10 |
-2.5140 |
-3.3408 |
0.0000 |
|
4.0356 |
1.0929 |
0.0000 |
| C11 |
3.7173 |
1.2314 |
0.0000 |
|
-3.6900 |
1.3108 |
0.0000 |
| C12 |
-3.7173 |
-1.2314 |
0.0000 |
|
3.6900 |
-1.3108 |
0.0000 |
| C13 |
3.7235 |
2.6365 |
0.0000 |
|
-4.5578 |
0.2057 |
0.0000 |
| C14 |
-3.7235 |
-2.6365 |
0.0000 |
|
4.5578 |
-0.2057 |
0.0000 |
| H15 |
0.3488 |
3.1671 |
0.0000 |
|
-2.2202 |
-2.2854 |
0.0000 |
| H16 |
-0.3488 |
-3.1671 |
0.0000 |
|
2.2202 |
2.2854 |
0.0000 |
| H17 |
2.4924 |
-0.5555 |
0.0000 |
|
-1.6259 |
1.9689 |
0.0000 |
| H18 |
-2.4924 |
0.5555 |
0.0000 |
|
1.6259 |
-1.9689 |
0.0000 |
| H19 |
2.5151 |
4.4288 |
0.0000 |
|
-4.7047 |
-1.9509 |
0.0000 |
| H20 |
-2.5151 |
-4.4288 |
0.0000 |
|
4.7047 |
1.9509 |
0.0000 |
| H21 |
4.6597 |
0.6865 |
0.0000 |
|
-4.0992 |
2.3196 |
0.0000 |
| H22 |
-4.6597 |
-0.6865 |
0.0000 |
|
4.0992 |
-2.3196 |
0.0000 |
| H23 |
4.6689 |
3.1756 |
0.0000 |
|
-5.6349 |
0.3608 |
0.0000 |
| H24 |
-4.6689 |
-3.1756 |
0.0000 |
|
5.6349 |
-0.3608 |
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 |
|
1.2694 |
1.4252 |
2.2759 |
2.3942 |
3.5290 |
2.5148 |
2.7719 |
3.6927 |
4.7044 |
3.7635 |
4.1606 |
4.2263 |
4.9574 |
2.5561 |
3.8179 |
2.7607 |
2.4950 |
4.5513 |
5.6544 |
4.6586 |
4.8447 |
5.3143 |
6.0274 |
| N2 |
1.2694 |
| 2.2759 |
1.4252 |
3.5290 |
2.3942 |
2.7719 |
2.5148 |
4.7044 |
3.6927 |
4.1606 |
3.7635 |
4.9574 |
4.2263 |
3.8179 |
2.5561 |
2.4950 |
2.7607 |
5.6544 |
4.5513 |
4.8447 |
4.6586 |
6.0274 |
5.3143 |
| C3 |
1.4252 |
2.2759 |
| 3.5791 |
1.4071 |
4.6696 |
1.4112 |
4.1971 |
2.4321 |
5.9541 |
2.4245 |
5.5854 |
2.8046 |
6.3381 |
2.1482 |
4.7005 |
2.1572 |
3.8461 |
3.4175 |
6.8269 |
3.4116 |
6.2557 |
3.8928 |
7.4173 |
| C4 |
2.2759 |
1.4252 |
3.5791 |
| 4.6696 |
1.4071 |
4.1971 |
1.4112 |
5.9541 |
2.4321 |
5.5854 |
2.4245 |
6.3381 |
2.8046 |
4.7005 |
2.1482 |
3.8461 |
2.1572 |
6.8269 |
3.4175 |
6.2557 |
3.4116 |
7.4173 |
3.8928 |
| C5 |
2.3942 |
3.5290 |
1.4071 |
4.6696 |
| 5.8958 |
2.4367 |
4.9643 |
1.3972 |
7.0986 |
2.7977 |
6.3421 |
2.4209 |
7.2905 |
1.0877 |
6.0417 |
3.4139 |
4.3320 |
2.1573 |
8.0378 |
3.8862 |
6.8297 |
3.4078 |
8.3386 |
| C6 |
3.5290 |
2.3942 |
4.6696 |
1.4071 |
5.8958 |
| 4.9643 |
2.4367 |
7.0986 |
1.3972 |
6.3421 |
2.7977 |
7.2905 |
2.4209 |
6.0417 |
1.0877 |
4.3320 |
3.4139 |
8.0378 |
2.1573 |
6.8297 |
3.8862 |
8.3386 |
3.4078 |
| C7 |
2.5148 |
2.7719 |
1.4112 |
4.1971 |
2.4367 |
4.9643 |
| 5.1385 |
2.8107 |
6.3453 |
1.3928 |
6.4754 |
2.4290 |
6.9953 |
3.4120 |
4.6760 |
1.0858 |
5.0064 |
3.8987 |
7.0627 |
2.1514 |
7.2761 |
3.4121 |
8.0824 |
| C8 |
2.7719 |
2.5148 |
4.1971 |
1.4112 |
4.9643 |
2.4367 |
5.1385 |
| 6.3453 |
2.8107 |
6.4754 |
1.3928 |
6.9953 |
2.4290 |
4.6760 |
3.4120 |
5.0064 |
1.0858 |
7.0627 |
3.8987 |
7.2761 |
2.1514 |
8.0824 |
3.4121 |
| C9 |
3.6927 |
4.7044 |
2.4321 |
5.9541 |
1.3972 |
7.0986 |
2.8107 |
6.3453 |
| 8.3620 |
2.4284 |
7.7287 |
1.3997 |
8.6391 |
2.1721 |
7.1097 |
3.8963 |
5.7290 |
1.0880 |
9.2551 |
3.4131 |
8.2268 |
2.1612 |
9.6982 |
| C10 |
4.7044 |
3.6927 |
5.9541 |
2.4321 |
7.0986 |
1.3972 |
6.3453 |
2.8107 |
8.3620 |
| 7.7287 |
2.4284 |
8.6391 |
1.3997 |
7.1097 |
2.1721 |
5.7290 |
3.8963 |
9.2551 |
1.0880 |
8.2268 |
3.4131 |
9.6982 |
2.1612 |
| C11 |
3.7635 |
4.1606 |
2.4245 |
5.5854 |
2.7977 |
6.3421 |
1.3928 |
6.4754 |
2.4284 |
7.7287 |
| 7.8319 |
1.4051 |
8.3861 |
3.8850 |
5.9900 |
2.1665 |
6.2463 |
3.4159 |
8.4191 |
1.0886 |
8.5937 |
2.1645 |
9.4736 |
| C12 |
4.1606 |
3.7635 |
5.5854 |
2.4245 |
6.3421 |
2.7977 |
6.4754 |
1.3928 |
7.7287 |
2.4284 |
7.8319 |
| 8.3861 |
1.4051 |
5.9900 |
3.8850 |
6.2463 |
2.1665 |
8.4191 |
3.4159 |
8.5937 |
1.0886 |
9.4736 |
2.1645 |
| C13 |
4.2263 |
4.9574 |
2.8046 |
6.3381 |
2.4209 |
7.2905 |
2.4290 |
6.9953 |
1.3997 |
8.6391 |
1.4051 |
8.3861 |
| 9.1249 |
3.4162 |
7.0899 |
3.4212 |
6.5550 |
2.1616 |
9.4255 |
2.1630 |
9.0178 |
1.0882 |
10.2085 |
| C14 |
4.9574 |
4.2263 |
6.3381 |
2.8046 |
7.2905 |
2.4209 |
6.9953 |
2.4290 |
8.6391 |
1.3997 |
8.3861 |
1.4051 |
9.1249 |
| 7.0899 |
3.4162 |
6.5550 |
3.4212 |
9.4255 |
2.1616 |
9.0178 |
2.1630 |
10.2085 |
1.0882 |
| H15 |
2.5561 |
3.8179 |
2.1482 |
4.7005 |
1.0877 |
6.0417 |
3.4120 |
4.6760 |
2.1721 |
7.1097 |
3.8850 |
5.9900 |
3.4162 |
7.0899 |
| 6.3726 |
4.2957 |
3.8591 |
2.5069 |
8.1179 |
4.9736 |
6.3195 |
4.3200 |
8.0874 |
| H16 |
3.8179 |
2.5561 |
4.7005 |
2.1482 |
6.0417 |
1.0877 |
4.6760 |
3.4120 |
7.1097 |
2.1721 |
5.9900 |
3.8850 |
7.0899 |
3.4162 |
6.3726 |
| 3.8591 |
4.2957 |
8.1179 |
2.5069 |
6.3195 |
4.9736 |
8.0874 |
4.3200 |
| H17 |
2.7607 |
2.4950 |
2.1572 |
3.8461 |
3.4139 |
4.3320 |
1.0858 |
5.0064 |
3.8963 |
5.7290 |
2.1665 |
6.2463 |
3.4212 |
6.5550 |
4.2957 |
3.8591 |
| 5.1070 |
4.9843 |
6.3307 |
2.4980 |
7.1532 |
4.3195 |
7.6255 |
| H18 |
2.4950 |
2.7607 |
3.8461 |
2.1572 |
4.3320 |
3.4139 |
5.0064 |
1.0858 |
5.7290 |
3.8963 |
6.2463 |
2.1665 |
6.5550 |
3.4212 |
3.8591 |
4.2957 |
5.1070 |
| 6.3307 |
4.9843 |
7.1532 |
2.4980 |
7.6255 |
4.3195 |
| H19 |
4.5513 |
5.6544 |
3.4175 |
6.8269 |
2.1573 |
8.0378 |
3.8987 |
7.0627 |
1.0880 |
9.2551 |
3.4159 |
8.4191 |
2.1616 |
9.4255 |
2.5069 |
8.1179 |
4.9843 |
6.3307 |
| 10.1863 |
4.3132 |
8.8116 |
2.4918 |
10.4612 |
| H20 |
5.6544 |
4.5513 |
6.8269 |
3.4175 |
8.0378 |
2.1573 |
7.0627 |
3.8987 |
9.2551 |
1.0880 |
8.4191 |
3.4159 |
9.4255 |
2.1616 |
8.1179 |
2.5069 |
6.3307 |
4.9843 |
10.1863 |
| 8.8116 |
4.3132 |
10.4612 |
2.4918 |
| H21 |
4.6586 |
4.8447 |
3.4116 |
6.2557 |
3.8862 |
6.8297 |
2.1514 |
7.2761 |
3.4131 |
8.2268 |
1.0886 |
8.5937 |
2.1630 |
9.0178 |
4.9736 |
6.3195 |
2.4980 |
7.1532 |
4.3132 |
8.8116 |
| 9.4200 |
2.4890 |
10.0964 |
| H22 |
4.8447 |
4.6586 |
6.2557 |
3.4116 |
6.8297 |
3.8862 |
7.2761 |
2.1514 |
8.2268 |
3.4131 |
8.5937 |
1.0886 |
9.0178 |
2.1630 |
6.3195 |
4.9736 |
7.1532 |
2.4980 |
8.8116 |
4.3132 |
9.4200 |
| 10.0964 |
2.4890 |
| H23 |
5.3143 |
6.0274 |
3.8928 |
7.4173 |
3.4078 |
8.3386 |
3.4121 |
8.0824 |
2.1612 |
9.6982 |
2.1645 |
9.4736 |
1.0882 |
10.2085 |
4.3200 |
8.0874 |
4.3195 |
7.6255 |
2.4918 |
10.4612 |
2.4890 |
10.0964 |
| 11.2929 |
| H24 |
6.0274 |
5.3143 |
7.4173 |
3.8928 |
8.3386 |
3.4078 |
8.0824 |
3.4121 |
9.6982 |
2.1612 |
9.4736 |
2.1645 |
10.2085 |
1.0882 |
8.0874 |
4.3200 |
7.6255 |
4.3195 |
10.4612 |
2.4918 |
10.0964 |
2.4890 |
11.2929 |
|
Maximum atom distance is 11.2929Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
115.141 |
|
N1 |
C3 |
C5 |
115.419 |
|
N1 |
C3 |
C7 |
124.902 |
|
N2 |
N1 |
C3 |
115.141 |
|
N2 |
C4 |
C6 |
115.419 |
|
N2 |
C4 |
C8 |
124.902 |
|
C3 |
C5 |
C9 |
120.294 |
|
C3 |
C7 |
C11 |
119.683 |
|
C4 |
C6 |
C10 |
120.294 |
|
C4 |
C8 |
C12 |
119.683 |
|
C5 |
C3 |
C7 |
119.680 |
|
C5 |
C9 |
C13 |
119.898 |
|
C6 |
C4 |
C8 |
119.680 |
|
C6 |
C10 |
C14 |
119.898 |
|
C7 |
C11 |
C13 |
120.491 |
|
C8 |
C12 |
C14 |
120.491 |
|
C9 |
C13 |
C11 |
119.954 |
|
C10 |
C14 |
C12 |
119.954 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.320 |
|
C3 |
C7 |
H17 |
118.941 |
|
C4 |
C6 |
H16 |
118.320 |
|
C4 |
C8 |
H18 |
118.941 |
|
C5 |
C9 |
H19 |
119.954 |
|
C6 |
C10 |
H20 |
119.954 |
|
C7 |
C11 |
H21 |
119.727 |
|
C8 |
C12 |
H22 |
119.727 |
|
C9 |
C5 |
H15 |
121.386 |
|
C9 |
C13 |
H23 |
120.097 |
|
C10 |
C6 |
H16 |
121.386 |
|
C10 |
C14 |
H24 |
120.097 |
|
C11 |
C7 |
H17 |
121.376 |
|
C11 |
C13 |
H23 |
119.948 |
|
C12 |
C8 |
H18 |
121.376 |
|
C12 |
C14 |
H24 |
119.948 |
|
C13 |
C9 |
H19 |
120.149 |
|
C13 |
C11 |
H21 |
119.781 |
|
C14 |
C10 |
H20 |
120.149 |
|
C14 |
C12 |
H22 |
119.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.