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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
B1B95/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0202 |
0.6402 |
0.0000 |
|
-0.3779 |
-0.5172 |
0.0000 |
| N2 |
0.0202 |
-0.6402 |
0.0000 |
|
0.3779 |
0.5172 |
0.0000 |
| C3 |
1.2613 |
1.2595 |
0.0000 |
|
-1.7691 |
-0.2174 |
0.0000 |
| C4 |
-1.2613 |
-1.2595 |
0.0000 |
|
1.7691 |
0.2174 |
0.0000 |
| C5 |
1.2658 |
2.6527 |
0.0000 |
|
-2.6296 |
-1.3131 |
0.0000 |
| C6 |
-1.2658 |
-2.6527 |
0.0000 |
|
2.6296 |
1.3131 |
0.0000 |
| C7 |
2.4684 |
0.5579 |
0.0000 |
|
-2.2895 |
1.0782 |
0.0000 |
| C8 |
-2.4684 |
-0.5579 |
0.0000 |
|
2.2895 |
-1.0782 |
0.0000 |
| C9 |
2.4684 |
3.3464 |
0.0000 |
|
-4.0045 |
-1.1205 |
0.0000 |
| C10 |
-2.4684 |
-3.3464 |
0.0000 |
|
4.0045 |
1.1205 |
0.0000 |
| C11 |
3.6674 |
1.2500 |
0.0000 |
|
-3.6606 |
1.2699 |
0.0000 |
| C12 |
-3.6674 |
-1.2500 |
0.0000 |
|
3.6606 |
-1.2699 |
0.0000 |
| C13 |
3.6709 |
2.6463 |
0.0000 |
|
-4.5220 |
0.1711 |
0.0000 |
| C14 |
-3.6709 |
-2.6463 |
0.0000 |
|
4.5220 |
-0.1711 |
0.0000 |
| H15 |
0.3135 |
3.1636 |
0.0000 |
|
-2.1929 |
-2.3017 |
0.0000 |
| H16 |
-0.3135 |
-3.1636 |
0.0000 |
|
2.1929 |
2.3017 |
0.0000 |
| H17 |
2.4263 |
-0.5212 |
0.0000 |
|
-1.5926 |
1.9032 |
0.0000 |
| H18 |
-2.4263 |
0.5212 |
0.0000 |
|
1.5926 |
-1.9032 |
0.0000 |
| H19 |
2.4693 |
4.4278 |
0.0000 |
|
-4.6703 |
-1.9726 |
0.0000 |
| H20 |
-2.4693 |
-4.4278 |
0.0000 |
|
4.6703 |
1.9726 |
0.0000 |
| H21 |
4.6040 |
0.7086 |
0.0000 |
|
-4.0660 |
2.2729 |
0.0000 |
| H22 |
-4.6040 |
-0.7086 |
0.0000 |
|
4.0660 |
-2.2729 |
0.0000 |
| H23 |
4.6098 |
3.1837 |
0.0000 |
|
-5.5929 |
0.3248 |
0.0000 |
| H24 |
-4.6098 |
-3.1837 |
0.0000 |
|
5.5929 |
-0.3248 |
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 |
|
1.2810 |
1.4232 |
2.2692 |
2.3883 |
3.5206 |
2.4899 |
2.7257 |
3.6764 |
4.6783 |
3.7376 |
4.1080 |
4.2009 |
4.9121 |
2.5454 |
3.8151 |
2.7081 |
2.4091 |
4.5325 |
5.6288 |
4.6246 |
4.7781 |
5.2826 |
5.9738 |
| N2 |
1.2810 |
| 2.2692 |
1.4232 |
3.5206 |
2.3883 |
2.7257 |
2.4899 |
4.6783 |
3.6764 |
4.1080 |
3.7376 |
4.9121 |
4.2009 |
3.8151 |
2.5454 |
2.4091 |
2.7081 |
5.6288 |
4.5325 |
4.7781 |
4.6246 |
5.9738 |
5.2826 |
| C3 |
1.4232 |
2.2692 |
| 3.5649 |
1.3932 |
4.6574 |
1.3962 |
4.1489 |
2.4109 |
5.9266 |
2.4061 |
5.5308 |
2.7802 |
6.2913 |
2.1270 |
4.6951 |
2.1279 |
3.7607 |
3.3908 |
6.8016 |
3.3878 |
6.1866 |
3.8620 |
7.3628 |
| C4 |
2.2692 |
1.4232 |
3.5649 |
| 4.6574 |
1.3932 |
4.1489 |
1.3962 |
5.9266 |
2.4109 |
5.5308 |
2.4061 |
6.2913 |
2.7802 |
4.6951 |
2.1270 |
3.7607 |
2.1279 |
6.8016 |
3.3908 |
6.1866 |
3.3878 |
7.3628 |
3.8620 |
| C5 |
2.3883 |
3.5206 |
1.3932 |
4.6574 |
| 5.8785 |
2.4154 |
4.9246 |
1.3883 |
7.0663 |
2.7812 |
6.2903 |
2.4051 |
7.2422 |
1.0807 |
6.0269 |
3.3794 |
4.2632 |
2.1446 |
8.0053 |
3.8630 |
6.7641 |
3.3859 |
8.2816 |
| C6 |
3.5206 |
2.3883 |
4.6574 |
1.3932 |
5.8785 |
| 4.9246 |
2.4154 |
7.0663 |
1.3883 |
6.2903 |
2.7812 |
7.2422 |
2.4051 |
6.0269 |
1.0807 |
4.2632 |
3.3794 |
8.0053 |
2.1446 |
6.7641 |
3.8630 |
8.2816 |
3.3859 |
| C7 |
2.4899 |
2.7257 |
1.3962 |
4.1489 |
2.4154 |
4.9246 |
| 5.0613 |
2.7885 |
6.2941 |
1.3844 |
6.3966 |
2.4098 |
6.9251 |
3.3813 |
4.6464 |
1.0799 |
4.8948 |
3.8699 |
7.0170 |
2.1409 |
7.1849 |
3.3882 |
8.0062 |
| C8 |
2.7257 |
2.4899 |
4.1489 |
1.3962 |
4.9246 |
2.4154 |
5.0613 |
| 6.2941 |
2.7885 |
6.3966 |
1.3844 |
6.9251 |
2.4098 |
4.6464 |
3.3813 |
4.8948 |
1.0799 |
7.0170 |
3.8699 |
7.1849 |
2.1409 |
8.0062 |
3.3882 |
| C9 |
3.6764 |
4.6783 |
2.4109 |
5.9266 |
1.3883 |
7.0663 |
2.7885 |
6.2941 |
| 8.3166 |
2.4150 |
7.6665 |
1.3915 |
8.5792 |
2.1626 |
7.0795 |
3.8678 |
5.6515 |
1.0814 |
9.2097 |
3.3939 |
8.1524 |
2.1476 |
9.6303 |
| C10 |
4.6783 |
3.6764 |
5.9266 |
2.4109 |
7.0663 |
1.3883 |
6.2941 |
2.7885 |
8.3166 |
| 7.6665 |
2.4150 |
8.5792 |
1.3915 |
7.0795 |
2.1626 |
5.6515 |
3.8678 |
9.2097 |
1.0814 |
8.1524 |
3.3939 |
9.6303 |
2.1476 |
| C11 |
3.7376 |
4.1080 |
2.4061 |
5.5308 |
2.7812 |
6.2903 |
1.3844 |
6.3966 |
2.4150 |
7.6665 |
| 7.7491 |
1.3962 |
8.3085 |
3.8614 |
5.9437 |
2.1628 |
6.1371 |
3.3961 |
8.3604 |
1.0818 |
8.5001 |
2.1510 |
9.3898 |
| C12 |
4.1080 |
3.7376 |
5.5308 |
2.4061 |
6.2903 |
2.7812 |
6.3966 |
1.3844 |
7.6665 |
2.4150 |
7.7491 |
| 8.3085 |
1.3962 |
5.9437 |
3.8614 |
6.1371 |
2.1628 |
8.3604 |
3.3961 |
8.5001 |
1.0818 |
9.3898 |
2.1510 |
| C13 |
4.2009 |
4.9121 |
2.7802 |
6.2913 |
2.4051 |
7.2422 |
2.4098 |
6.9251 |
1.3915 |
8.5792 |
1.3962 |
8.3085 |
| 9.0505 |
3.3970 |
7.0449 |
3.4032 |
6.4568 |
2.1489 |
9.3672 |
2.1506 |
8.9291 |
1.0818 |
10.1270 |
| C14 |
4.9121 |
4.2009 |
6.2913 |
2.7802 |
7.2422 |
2.4051 |
6.9251 |
2.4098 |
8.5792 |
1.3915 |
8.3085 |
1.3962 |
9.0505 |
| 7.0449 |
3.3970 |
6.4568 |
3.4032 |
9.3672 |
2.1489 |
8.9291 |
2.1506 |
10.1270 |
1.0818 |
| H15 |
2.5454 |
3.8151 |
2.1270 |
4.6951 |
1.0807 |
6.0269 |
3.3813 |
4.6464 |
2.1626 |
7.0795 |
3.8614 |
5.9437 |
3.3970 |
7.0449 |
| 6.3583 |
4.2475 |
3.8064 |
2.4991 |
8.0854 |
4.9432 |
6.2591 |
4.2963 |
8.0329 |
| H16 |
3.8151 |
2.5454 |
4.6951 |
2.1270 |
6.0269 |
1.0807 |
4.6464 |
3.3813 |
7.0795 |
2.1626 |
5.9437 |
3.8614 |
7.0449 |
3.3970 |
6.3583 |
| 3.8064 |
4.2475 |
8.0854 |
2.4991 |
6.2591 |
4.9432 |
8.0329 |
4.2963 |
| H17 |
2.7081 |
2.4091 |
2.1279 |
3.7607 |
3.3794 |
4.2632 |
1.0799 |
4.8948 |
3.8678 |
5.6515 |
2.1628 |
6.1371 |
3.4032 |
6.4568 |
4.2475 |
3.8064 |
| 4.9632 |
4.9492 |
6.2632 |
2.5010 |
7.0327 |
4.3004 |
7.5229 |
| H18 |
2.4091 |
2.7081 |
3.7607 |
2.1279 |
4.2632 |
3.3794 |
4.8948 |
1.0799 |
5.6515 |
3.8678 |
6.1371 |
2.1628 |
6.4568 |
3.4032 |
3.8064 |
4.2475 |
4.9632 |
| 6.2632 |
4.9492 |
7.0327 |
2.5010 |
7.5229 |
4.3004 |
| H19 |
4.5325 |
5.6288 |
3.3908 |
6.8016 |
2.1446 |
8.0053 |
3.8699 |
7.0170 |
1.0814 |
9.2097 |
3.3961 |
8.3604 |
2.1489 |
9.3672 |
2.4991 |
8.0854 |
4.9492 |
6.2632 |
| 10.1396 |
4.2883 |
8.7415 |
2.4757 |
10.3946 |
| H20 |
5.6288 |
4.5325 |
6.8016 |
3.3908 |
8.0053 |
2.1446 |
7.0170 |
3.8699 |
9.2097 |
1.0814 |
8.3604 |
3.3961 |
9.3672 |
2.1489 |
8.0854 |
2.4991 |
6.2632 |
4.9492 |
10.1396 |
| 8.7415 |
4.2883 |
10.3946 |
2.4757 |
| H21 |
4.6246 |
4.7781 |
3.3878 |
6.1866 |
3.8630 |
6.7641 |
2.1409 |
7.1849 |
3.3939 |
8.1524 |
1.0818 |
8.5001 |
2.1506 |
8.9291 |
4.9432 |
6.2591 |
2.5010 |
7.0327 |
4.2883 |
8.7415 |
| 9.3164 |
2.4751 |
10.0021 |
| H22 |
4.7781 |
4.6246 |
6.1866 |
3.3878 |
6.7641 |
3.8630 |
7.1849 |
2.1409 |
8.1524 |
3.3939 |
8.5001 |
1.0818 |
8.9291 |
2.1506 |
6.2591 |
4.9432 |
7.0327 |
2.5010 |
8.7415 |
4.2883 |
9.3164 |
| 10.0021 |
2.4751 |
| H23 |
5.2826 |
5.9738 |
3.8620 |
7.3628 |
3.3859 |
8.2816 |
3.3882 |
8.0062 |
2.1476 |
9.6303 |
2.1510 |
9.3898 |
1.0818 |
10.1270 |
4.2963 |
8.0329 |
4.3004 |
7.5229 |
2.4757 |
10.3946 |
2.4751 |
10.0021 |
| 11.2046 |
| H24 |
5.9738 |
5.2826 |
7.3628 |
3.8620 |
8.2816 |
3.3859 |
8.0062 |
3.3882 |
9.6303 |
2.1476 |
9.3898 |
2.1510 |
10.1270 |
1.0818 |
8.0329 |
4.2963 |
7.5229 |
4.3004 |
10.3946 |
2.4757 |
10.0021 |
2.4751 |
11.2046 |
|
Maximum atom distance is 11.2046Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
113.989 |
|
N1 |
C3 |
C5 |
115.978 |
|
N1 |
C3 |
C7 |
124.043 |
|
N2 |
N1 |
C3 |
113.989 |
|
N2 |
C4 |
C6 |
115.978 |
|
N2 |
C4 |
C8 |
124.043 |
|
C3 |
C5 |
C9 |
120.164 |
|
C3 |
C7 |
C11 |
119.839 |
|
C4 |
C6 |
C10 |
120.164 |
|
C4 |
C8 |
C12 |
119.839 |
|
C5 |
C3 |
C7 |
119.979 |
|
C5 |
C9 |
C13 |
119.812 |
|
C6 |
C4 |
C8 |
119.979 |
|
C6 |
C10 |
C14 |
119.812 |
|
C7 |
C11 |
C13 |
120.139 |
|
C8 |
C12 |
C14 |
120.139 |
|
C9 |
C13 |
C11 |
120.067 |
|
C10 |
C14 |
C12 |
120.067 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.029 |
|
C3 |
C7 |
H17 |
117.930 |
|
C4 |
C6 |
H16 |
118.029 |
|
C4 |
C8 |
H18 |
117.930 |
|
C5 |
C9 |
H19 |
120.028 |
|
C6 |
C10 |
H20 |
120.028 |
|
C7 |
C11 |
H21 |
119.972 |
|
C8 |
C12 |
H22 |
119.972 |
|
C9 |
C5 |
H15 |
121.806 |
|
C9 |
C13 |
H23 |
120.003 |
|
C10 |
C6 |
H16 |
121.806 |
|
C10 |
C14 |
H24 |
120.003 |
|
C11 |
C7 |
H17 |
122.231 |
|
C11 |
C13 |
H23 |
119.930 |
|
C12 |
C8 |
H18 |
122.231 |
|
C12 |
C14 |
H24 |
119.930 |
|
C13 |
C9 |
H19 |
120.161 |
|
C13 |
C11 |
H21 |
119.889 |
|
C14 |
C10 |
H20 |
120.161 |
|
C14 |
C12 |
H22 |
119.889 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.