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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
QCISD/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0127 |
0.6292 |
0.0000 |
|
-0.3805 |
-0.5012 |
0.0000 |
| N2 |
0.0127 |
-0.6292 |
0.0000 |
|
0.3805 |
0.5012 |
0.0000 |
| C3 |
1.2878 |
1.2368 |
0.0000 |
|
-1.7774 |
-0.1703 |
0.0000 |
| C4 |
-1.2878 |
-1.2368 |
0.0000 |
|
1.7774 |
0.1703 |
0.0000 |
| C5 |
1.2878 |
2.6331 |
0.0000 |
|
-2.6441 |
-1.2651 |
0.0000 |
| C6 |
-1.2878 |
-2.6331 |
0.0000 |
|
2.6441 |
1.2651 |
0.0000 |
| C7 |
2.4963 |
0.5243 |
0.0000 |
|
-2.2826 |
1.1384 |
0.0000 |
| C8 |
-2.4963 |
-0.5243 |
0.0000 |
|
2.2826 |
-1.1384 |
0.0000 |
| C9 |
2.4982 |
3.3304 |
0.0000 |
|
-4.0258 |
-1.0605 |
0.0000 |
| C10 |
-2.4982 |
-3.3304 |
0.0000 |
|
4.0258 |
1.0605 |
0.0000 |
| C11 |
3.6981 |
1.2266 |
0.0000 |
|
-3.6608 |
1.3337 |
0.0000 |
| C12 |
-3.6981 |
-1.2266 |
0.0000 |
|
3.6608 |
-1.3337 |
0.0000 |
| C13 |
3.7036 |
2.6278 |
0.0000 |
|
-4.5348 |
0.2386 |
0.0000 |
| C14 |
-3.7036 |
-2.6278 |
0.0000 |
|
4.5348 |
-0.2386 |
0.0000 |
| H15 |
0.3372 |
3.1505 |
0.0000 |
|
-2.2199 |
-2.2608 |
0.0000 |
| H16 |
-0.3372 |
-3.1505 |
0.0000 |
|
2.2199 |
2.2608 |
0.0000 |
| H17 |
2.4748 |
-0.5559 |
0.0000 |
|
-1.5952 |
1.9720 |
0.0000 |
| H18 |
-2.4748 |
0.5559 |
0.0000 |
|
1.5952 |
-1.9720 |
0.0000 |
| H19 |
2.4983 |
4.4129 |
0.0000 |
|
-4.6979 |
-1.9091 |
0.0000 |
| H20 |
-2.4983 |
-4.4129 |
0.0000 |
|
4.6979 |
1.9091 |
0.0000 |
| H21 |
4.6356 |
0.6846 |
0.0000 |
|
-4.0594 |
2.3406 |
0.0000 |
| H22 |
-4.6356 |
-0.6846 |
0.0000 |
|
4.0594 |
-2.3406 |
0.0000 |
| H23 |
4.6442 |
3.1640 |
0.0000 |
|
-5.6052 |
0.4020 |
0.0000 |
| H24 |
-4.6442 |
-3.1640 |
0.0000 |
|
5.6052 |
-0.4020 |
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 |
|
1.2586 |
1.4355 |
2.2600 |
2.3890 |
3.5026 |
2.5112 |
2.7383 |
3.6880 |
4.6750 |
3.7586 |
4.1262 |
4.2196 |
4.9224 |
2.5455 |
3.7935 |
2.7554 |
2.4631 |
4.5411 |
5.6214 |
4.6486 |
4.8059 |
5.3021 |
5.9865 |
| N2 |
1.2586 |
| 2.2600 |
1.4355 |
3.5026 |
2.3890 |
2.7383 |
2.5112 |
4.6750 |
3.6880 |
4.1262 |
3.7586 |
4.9224 |
4.2196 |
3.7935 |
2.5455 |
2.4631 |
2.7554 |
5.6214 |
4.5411 |
4.8059 |
4.6486 |
5.9865 |
5.3021 |
| C3 |
1.4355 |
2.2600 |
| 3.5710 |
1.3964 |
4.6487 |
1.4028 |
4.1738 |
2.4183 |
5.9323 |
2.4103 |
5.5612 |
2.7876 |
6.3126 |
2.1368 |
4.6785 |
2.1500 |
3.8237 |
3.3990 |
6.8010 |
3.3930 |
6.2272 |
3.8703 |
7.3862 |
| C4 |
2.2600 |
1.4355 |
3.5710 |
| 4.6487 |
1.3964 |
4.1738 |
1.4028 |
5.9323 |
2.4183 |
5.5612 |
2.4103 |
6.3126 |
2.7876 |
4.6785 |
2.1368 |
3.8237 |
2.1500 |
6.8010 |
3.3990 |
6.2272 |
3.3930 |
7.3862 |
3.8703 |
| C5 |
2.3890 |
3.5026 |
1.3964 |
4.6487 |
| 5.8624 |
2.4305 |
4.9284 |
1.3968 |
7.0638 |
2.7906 |
6.3053 |
2.4157 |
7.2519 |
1.0823 |
6.0075 |
3.4028 |
4.2979 |
2.1524 |
7.9988 |
3.8735 |
6.7893 |
3.3981 |
8.2943 |
| C6 |
3.5026 |
2.3890 |
4.6487 |
1.3964 |
5.8624 |
| 4.9284 |
2.4305 |
7.0638 |
1.3968 |
6.3053 |
2.7906 |
7.2519 |
2.4157 |
6.0075 |
1.0823 |
4.2979 |
3.4028 |
7.9988 |
2.1524 |
6.7893 |
3.8735 |
8.2943 |
3.3981 |
| C7 |
2.5112 |
2.7383 |
1.4028 |
4.1738 |
2.4305 |
4.9284 |
| 5.1015 |
2.8060 |
6.3090 |
1.3919 |
6.4370 |
2.4253 |
6.9551 |
3.3998 |
4.6403 |
1.0805 |
4.9711 |
3.8886 |
7.0230 |
2.1453 |
7.2336 |
3.4032 |
8.0368 |
| C8 |
2.7383 |
2.5112 |
4.1738 |
1.4028 |
4.9284 |
2.4305 |
5.1015 |
| 6.3090 |
2.8060 |
6.4370 |
1.3919 |
6.9551 |
2.4253 |
4.6403 |
3.3998 |
4.9711 |
1.0805 |
7.0230 |
3.8886 |
7.2336 |
2.1453 |
8.0368 |
3.4032 |
| C9 |
3.6880 |
4.6750 |
2.4183 |
5.9323 |
1.3968 |
7.0638 |
2.8060 |
6.3090 |
| 8.3264 |
2.4219 |
7.6915 |
1.3952 |
8.6000 |
2.1684 |
7.0739 |
3.8864 |
5.6945 |
1.0825 |
9.2154 |
3.4013 |
8.1860 |
2.1525 |
9.6535 |
| C10 |
4.6750 |
3.6880 |
5.9323 |
2.4183 |
7.0638 |
1.3968 |
6.3090 |
2.8060 |
8.3264 |
| 7.6915 |
2.4219 |
8.6000 |
1.3952 |
7.0739 |
2.1684 |
5.6945 |
3.8864 |
9.2154 |
1.0825 |
8.1860 |
3.4013 |
9.6535 |
2.1525 |
| C11 |
3.7586 |
4.1262 |
2.4103 |
5.5612 |
2.7906 |
6.3053 |
1.3919 |
6.4370 |
2.4219 |
7.6915 |
| 7.7924 |
1.4012 |
8.3451 |
3.8726 |
5.9533 |
2.1619 |
6.2092 |
3.4047 |
8.3785 |
1.0829 |
8.5500 |
2.1561 |
9.4271 |
| C12 |
4.1262 |
3.7586 |
5.5612 |
2.4103 |
6.3053 |
2.7906 |
6.4370 |
1.3919 |
7.6915 |
2.4219 |
7.7924 |
| 8.3451 |
1.4012 |
5.9533 |
3.8726 |
6.2092 |
2.1619 |
8.3785 |
3.4047 |
8.5500 |
1.0829 |
9.4271 |
2.1561 |
| C13 |
4.2196 |
4.9224 |
2.7876 |
6.3126 |
2.4157 |
7.2519 |
2.4253 |
6.9551 |
1.3952 |
8.6000 |
1.4012 |
8.3451 |
| 9.0822 |
3.4067 |
7.0509 |
3.4126 |
6.5164 |
2.1539 |
9.3827 |
2.1551 |
8.9729 |
1.0828 |
10.1602 |
| C14 |
4.9224 |
4.2196 |
6.3126 |
2.7876 |
7.2519 |
2.4157 |
6.9551 |
2.4253 |
8.6000 |
1.3952 |
8.3451 |
1.4012 |
9.0822 |
| 7.0509 |
3.4067 |
6.5164 |
3.4126 |
9.3827 |
2.1539 |
8.9729 |
2.1551 |
10.1602 |
1.0828 |
| H15 |
2.5455 |
3.7935 |
2.1368 |
4.6785 |
1.0823 |
6.0075 |
3.3998 |
4.6403 |
2.1684 |
7.0739 |
3.8726 |
5.9533 |
3.4067 |
7.0509 |
| 6.3369 |
4.2786 |
3.8260 |
2.5029 |
8.0774 |
4.9555 |
6.2798 |
4.3070 |
8.0428 |
| H16 |
3.7935 |
2.5455 |
4.6785 |
2.1368 |
6.0075 |
1.0823 |
4.6403 |
3.3998 |
7.0739 |
2.1684 |
5.9533 |
3.8726 |
7.0509 |
3.4067 |
6.3369 |
| 3.8260 |
4.2786 |
8.0774 |
2.5029 |
6.2798 |
4.9555 |
8.0428 |
4.3070 |
| H17 |
2.7554 |
2.4631 |
2.1500 |
3.8237 |
3.4028 |
4.2979 |
1.0805 |
4.9711 |
3.8864 |
5.6945 |
2.1619 |
6.2092 |
3.4126 |
6.5164 |
4.2786 |
3.8260 |
| 5.0729 |
4.9689 |
6.2935 |
2.4916 |
7.1115 |
4.3063 |
7.5817 |
| H18 |
2.4631 |
2.7554 |
3.8237 |
2.1500 |
4.2979 |
3.4028 |
4.9711 |
1.0805 |
5.6945 |
3.8864 |
6.2092 |
2.1619 |
6.5164 |
3.4126 |
3.8260 |
4.2786 |
5.0729 |
| 6.2935 |
4.9689 |
7.1115 |
2.4916 |
7.5817 |
4.3063 |
| H19 |
4.5411 |
5.6214 |
3.3990 |
6.8010 |
2.1524 |
7.9988 |
3.8886 |
7.0230 |
1.0825 |
9.2154 |
3.4047 |
8.3785 |
2.1539 |
9.3827 |
2.5029 |
8.0774 |
4.9689 |
6.2935 |
| 10.1421 |
4.2974 |
8.7680 |
2.4828 |
10.4127 |
| H20 |
5.6214 |
4.5411 |
6.8010 |
3.3990 |
7.9988 |
2.1524 |
7.0230 |
3.8886 |
9.2154 |
1.0825 |
8.3785 |
3.4047 |
9.3827 |
2.1539 |
8.0774 |
2.5029 |
6.2935 |
4.9689 |
10.1421 |
| 8.7680 |
4.2974 |
10.4127 |
2.4828 |
| H21 |
4.6486 |
4.8059 |
3.3930 |
6.2272 |
3.8735 |
6.7893 |
2.1453 |
7.2336 |
3.4013 |
8.1860 |
1.0829 |
8.5500 |
2.1551 |
8.9729 |
4.9555 |
6.2798 |
2.4916 |
7.1115 |
4.2974 |
8.7680 |
| 9.3717 |
2.4794 |
10.0462 |
| H22 |
4.8059 |
4.6486 |
6.2272 |
3.3930 |
6.7893 |
3.8735 |
7.2336 |
2.1453 |
8.1860 |
3.4013 |
8.5500 |
1.0829 |
8.9729 |
2.1551 |
6.2798 |
4.9555 |
7.1115 |
2.4916 |
8.7680 |
4.2974 |
9.3717 |
| 10.0462 |
2.4794 |
| H23 |
5.3021 |
5.9865 |
3.8703 |
7.3862 |
3.3981 |
8.2943 |
3.4032 |
8.0368 |
2.1525 |
9.6535 |
2.1561 |
9.4271 |
1.0828 |
10.1602 |
4.3070 |
8.0428 |
4.3063 |
7.5817 |
2.4828 |
10.4127 |
2.4794 |
10.0462 |
| 11.2391 |
| H24 |
5.9865 |
5.3021 |
7.3862 |
3.8703 |
8.2943 |
3.3981 |
8.0368 |
3.4032 |
9.6535 |
2.1525 |
9.4271 |
2.1561 |
10.1602 |
1.0828 |
8.0428 |
4.3070 |
7.5817 |
4.3063 |
10.4127 |
2.4828 |
10.0462 |
2.4794 |
11.2391 |
|
Maximum atom distance is 11.2391Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
113.883 |
|
N1 |
C3 |
C5 |
115.041 |
|
N1 |
C3 |
C7 |
124.437 |
|
N2 |
N1 |
C3 |
113.883 |
|
N2 |
C4 |
C6 |
115.041 |
|
N2 |
C4 |
C8 |
124.437 |
|
C3 |
C5 |
C9 |
119.945 |
|
C3 |
C7 |
C11 |
119.179 |
|
C4 |
C6 |
C10 |
119.945 |
|
C4 |
C8 |
C12 |
119.179 |
|
C5 |
C3 |
C7 |
120.522 |
|
C5 |
C9 |
C13 |
119.817 |
|
C6 |
C4 |
C8 |
120.522 |
|
C6 |
C10 |
C14 |
119.817 |
|
C7 |
C11 |
C13 |
120.523 |
|
C8 |
C12 |
C14 |
120.523 |
|
C9 |
C13 |
C11 |
120.013 |
|
C10 |
C14 |
C12 |
120.013 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.555 |
|
C3 |
C7 |
H17 |
119.381 |
|
C4 |
C6 |
H16 |
118.555 |
|
C4 |
C8 |
H18 |
119.381 |
|
C5 |
C9 |
H19 |
119.955 |
|
C6 |
C10 |
H20 |
119.955 |
|
C7 |
C11 |
H21 |
119.669 |
|
C8 |
C12 |
H22 |
119.669 |
|
C9 |
C5 |
H15 |
121.500 |
|
C9 |
C13 |
H23 |
120.075 |
|
C10 |
C6 |
H16 |
121.500 |
|
C10 |
C14 |
H24 |
120.075 |
|
C11 |
C7 |
H17 |
121.440 |
|
C11 |
C13 |
H23 |
119.912 |
|
C12 |
C8 |
H18 |
121.440 |
|
C12 |
C14 |
H24 |
119.912 |
|
C13 |
C9 |
H19 |
120.228 |
|
C13 |
C11 |
H21 |
119.807 |
|
C14 |
C10 |
H20 |
120.228 |
|
C14 |
C12 |
H22 |
119.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.