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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
CISD/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0073 |
0.6292 |
0.0000 |
|
-0.3800 |
-0.5015 |
0.0000 |
| N2 |
0.0073 |
-0.6292 |
0.0000 |
|
0.3800 |
0.5015 |
0.0000 |
| C3 |
1.2871 |
1.2548 |
0.0000 |
|
-1.7861 |
-0.2021 |
0.0000 |
| C4 |
-1.2871 |
-1.2548 |
0.0000 |
|
1.7861 |
0.2021 |
0.0000 |
| C5 |
1.2879 |
2.6437 |
0.0000 |
|
-2.6383 |
-1.2988 |
0.0000 |
| C6 |
-1.2879 |
-2.6437 |
0.0000 |
|
2.6383 |
1.2988 |
0.0000 |
| C7 |
2.4908 |
0.5525 |
0.0000 |
|
-2.3065 |
1.0907 |
0.0000 |
| C8 |
-2.4908 |
-0.5525 |
0.0000 |
|
2.3065 |
-1.0907 |
0.0000 |
| C9 |
2.4908 |
3.3395 |
0.0000 |
|
-4.0152 |
-1.1109 |
0.0000 |
| C10 |
-2.4908 |
-3.3395 |
0.0000 |
|
4.0152 |
1.1109 |
0.0000 |
| C11 |
3.6900 |
1.2471 |
0.0000 |
|
-3.6797 |
1.2772 |
0.0000 |
| C12 |
-3.6900 |
-1.2471 |
0.0000 |
|
3.6797 |
-1.2772 |
0.0000 |
| C13 |
3.6933 |
2.6418 |
0.0000 |
|
-4.5374 |
0.1774 |
0.0000 |
| C14 |
-3.6933 |
-2.6418 |
0.0000 |
|
4.5374 |
-0.1774 |
0.0000 |
| H15 |
0.3418 |
3.1578 |
0.0000 |
|
-2.2061 |
-2.2851 |
0.0000 |
| H16 |
-0.3418 |
-3.1578 |
0.0000 |
|
2.2061 |
2.2851 |
0.0000 |
| H17 |
2.4631 |
-0.5222 |
0.0000 |
|
-1.6257 |
1.9227 |
0.0000 |
| H18 |
-2.4631 |
0.5222 |
0.0000 |
|
1.6257 |
-1.9227 |
0.0000 |
| H19 |
2.4893 |
4.4169 |
0.0000 |
|
-4.6747 |
-1.9630 |
0.0000 |
| H20 |
-2.4893 |
-4.4169 |
0.0000 |
|
4.6747 |
1.9630 |
0.0000 |
| H21 |
4.6224 |
0.7067 |
0.0000 |
|
-4.0850 |
2.2758 |
0.0000 |
| H22 |
-4.6224 |
-0.7067 |
0.0000 |
|
4.0850 |
-2.2758 |
0.0000 |
| H23 |
4.6283 |
3.1779 |
0.0000 |
|
-5.6047 |
0.3272 |
0.0000 |
| H24 |
-4.6283 |
-3.1779 |
0.0000 |
|
5.6047 |
-0.3272 |
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 |
|
1.2584 |
1.4376 |
2.2776 |
2.3949 |
3.5144 |
2.4993 |
2.7504 |
3.6860 |
4.6817 |
3.7485 |
4.1331 |
4.2124 |
4.9280 |
2.5526 |
3.8017 |
2.7255 |
2.4582 |
4.5365 |
5.6235 |
4.6303 |
4.8046 |
5.2900 |
5.9873 |
| N2 |
1.2584 |
| 2.2776 |
1.4376 |
3.5144 |
2.3949 |
2.7504 |
2.4993 |
4.6817 |
3.6860 |
4.1331 |
3.7485 |
4.9280 |
4.2124 |
3.8017 |
2.5526 |
2.4582 |
2.7255 |
5.6235 |
4.5365 |
4.8046 |
4.6303 |
5.9873 |
5.2900 |
| C3 |
1.4376 |
2.2776 |
| 3.5951 |
1.3889 |
4.6721 |
1.3937 |
4.1880 |
2.4072 |
5.9481 |
2.4029 |
5.5705 |
2.7773 |
6.3235 |
2.1248 |
4.7036 |
2.1309 |
3.8211 |
3.3829 |
6.8139 |
3.3801 |
6.2265 |
3.8551 |
7.3919 |
| C4 |
2.2776 |
1.4376 |
3.5951 |
| 4.6721 |
1.3889 |
4.1880 |
1.3937 |
5.9481 |
2.4072 |
5.5705 |
2.4029 |
6.3235 |
2.7773 |
4.7036 |
2.1248 |
3.8211 |
2.1309 |
6.8139 |
3.3829 |
6.2265 |
3.3801 |
7.3919 |
3.8551 |
| C5 |
2.3949 |
3.5144 |
1.3889 |
4.6721 |
| 5.8814 |
2.4125 |
4.9491 |
1.3897 |
7.0765 |
2.7786 |
6.3180 |
2.4054 |
7.2628 |
1.0768 |
6.0260 |
3.3770 |
4.3094 |
2.1419 |
8.0074 |
3.8563 |
6.7939 |
3.3829 |
8.3001 |
| C6 |
3.5144 |
2.3949 |
4.6721 |
1.3889 |
5.8814 |
| 4.9491 |
2.4125 |
7.0765 |
1.3897 |
6.3180 |
2.7786 |
7.2628 |
2.4054 |
6.0260 |
1.0768 |
4.3094 |
3.3770 |
8.0074 |
2.1419 |
6.7939 |
3.8563 |
8.3001 |
3.3829 |
| C7 |
2.4993 |
2.7504 |
1.3937 |
4.1880 |
2.4125 |
4.9491 |
| 5.1028 |
2.7870 |
6.3217 |
1.3858 |
6.4375 |
2.4106 |
6.9604 |
3.3773 |
4.6680 |
1.0751 |
4.9541 |
3.8644 |
7.0354 |
2.1372 |
7.2239 |
3.3854 |
8.0373 |
| C8 |
2.7504 |
2.4993 |
4.1880 |
1.3937 |
4.9491 |
2.4125 |
5.1028 |
| 6.3217 |
2.7870 |
6.4375 |
1.3858 |
6.9604 |
2.4106 |
4.6680 |
3.3773 |
4.9541 |
1.0751 |
7.0354 |
3.8644 |
7.2239 |
2.1372 |
8.0373 |
3.3854 |
| C9 |
3.6860 |
4.6817 |
2.4072 |
5.9481 |
1.3897 |
7.0765 |
2.7870 |
6.3217 |
| 8.3322 |
2.4116 |
7.6967 |
1.3902 |
8.6034 |
2.1567 |
7.0879 |
3.8618 |
5.6990 |
1.0774 |
9.2176 |
3.3875 |
8.1835 |
2.1435 |
9.6518 |
| C10 |
4.6817 |
3.6860 |
5.9481 |
2.4072 |
7.0765 |
1.3897 |
6.3217 |
2.7870 |
8.3322 |
| 7.6967 |
2.4116 |
8.6034 |
1.3902 |
7.0879 |
2.1567 |
5.6990 |
3.8618 |
9.2176 |
1.0774 |
8.1835 |
3.3875 |
9.6518 |
2.1435 |
| C11 |
3.7485 |
4.1331 |
2.4029 |
5.5705 |
2.7786 |
6.3180 |
1.3858 |
6.4375 |
2.4116 |
7.6967 |
| 7.7900 |
1.3947 |
8.3448 |
3.8550 |
5.9714 |
2.1530 |
6.1957 |
3.3896 |
8.3824 |
1.0777 |
8.5389 |
2.1467 |
9.4220 |
| C12 |
4.1331 |
3.7485 |
5.5705 |
2.4029 |
6.3180 |
2.7786 |
6.4375 |
1.3858 |
7.6967 |
2.4116 |
7.7900 |
| 8.3448 |
1.3947 |
5.9714 |
3.8550 |
6.1957 |
2.1530 |
8.3824 |
3.3896 |
8.5389 |
1.0777 |
9.4220 |
2.1467 |
| C13 |
4.2124 |
4.9280 |
2.7773 |
6.3235 |
2.4054 |
7.2628 |
2.4106 |
6.9604 |
1.3902 |
8.6034 |
1.3947 |
8.3448 |
| 9.0817 |
3.3910 |
7.0652 |
3.3947 |
6.5110 |
2.1449 |
9.3835 |
2.1466 |
8.9645 |
1.0778 |
10.1546 |
| C14 |
4.9280 |
4.2124 |
6.3235 |
2.7773 |
7.2628 |
2.4054 |
6.9604 |
2.4106 |
8.6034 |
1.3902 |
8.3448 |
1.3947 |
9.0817 |
| 7.0652 |
3.3910 |
6.5110 |
3.3947 |
9.3835 |
2.1449 |
8.9645 |
2.1466 |
10.1546 |
1.0778 |
| H15 |
2.5526 |
3.8017 |
2.1248 |
4.7036 |
1.0768 |
6.0260 |
3.3773 |
4.6680 |
2.1567 |
7.0879 |
3.8550 |
5.9714 |
3.3910 |
7.0652 |
| 6.3525 |
4.2477 |
3.8489 |
2.4895 |
8.0865 |
4.9327 |
6.2911 |
4.2865 |
8.0525 |
| H16 |
3.8017 |
2.5526 |
4.7036 |
2.1248 |
6.0260 |
1.0768 |
4.6680 |
3.3773 |
7.0879 |
2.1567 |
5.9714 |
3.8550 |
7.0652 |
3.3910 |
6.3525 |
| 3.8489 |
4.2477 |
8.0865 |
2.4895 |
6.2911 |
4.9327 |
8.0525 |
4.2865 |
| H17 |
2.7255 |
2.4582 |
2.1309 |
3.8211 |
3.3770 |
4.3094 |
1.0751 |
4.9541 |
3.8618 |
5.6990 |
2.1530 |
6.1957 |
3.3947 |
6.5110 |
4.2477 |
3.8489 |
| 5.0358 |
4.9392 |
6.3004 |
2.4845 |
7.0880 |
4.2870 |
7.5724 |
| H18 |
2.4582 |
2.7255 |
3.8211 |
2.1309 |
4.3094 |
3.3770 |
4.9541 |
1.0751 |
5.6990 |
3.8618 |
6.1957 |
2.1530 |
6.5110 |
3.3947 |
3.8489 |
4.2477 |
5.0358 |
| 6.3004 |
4.9392 |
7.0880 |
2.4845 |
7.5724 |
4.2870 |
| H19 |
4.5365 |
5.6235 |
3.3829 |
6.8139 |
2.1419 |
8.0074 |
3.8644 |
7.0354 |
1.0774 |
9.2176 |
3.3896 |
8.3824 |
2.1449 |
9.3835 |
2.4895 |
8.0865 |
4.9392 |
6.3004 |
| 10.1402 |
4.2797 |
8.7652 |
2.4719 |
10.4087 |
| H20 |
5.6235 |
4.5365 |
6.8139 |
3.3829 |
8.0074 |
2.1419 |
7.0354 |
3.8644 |
9.2176 |
1.0774 |
8.3824 |
3.3896 |
9.3835 |
2.1449 |
8.0865 |
2.4895 |
6.3004 |
4.9392 |
10.1402 |
| 8.7652 |
4.2797 |
10.4087 |
2.4719 |
| H21 |
4.6303 |
4.8046 |
3.3801 |
6.2265 |
3.8563 |
6.7939 |
2.1372 |
7.2239 |
3.3875 |
8.1835 |
1.0777 |
8.5389 |
2.1466 |
8.9645 |
4.9327 |
6.2911 |
2.4845 |
7.0880 |
4.2797 |
8.7652 |
| 9.3523 |
2.4712 |
10.0332 |
| H22 |
4.8046 |
4.6303 |
6.2265 |
3.3801 |
6.7939 |
3.8563 |
7.2239 |
2.1372 |
8.1835 |
3.3875 |
8.5389 |
1.0777 |
8.9645 |
2.1466 |
6.2911 |
4.9327 |
7.0880 |
2.4845 |
8.7652 |
4.2797 |
9.3523 |
| 10.0332 |
2.4712 |
| H23 |
5.2900 |
5.9873 |
3.8551 |
7.3919 |
3.3829 |
8.3001 |
3.3854 |
8.0373 |
2.1435 |
9.6518 |
2.1467 |
9.4220 |
1.0778 |
10.1546 |
4.2865 |
8.0525 |
4.2870 |
7.5724 |
2.4719 |
10.4087 |
2.4712 |
10.0332 |
| 11.2285 |
| H24 |
5.9873 |
5.2900 |
7.3919 |
3.8551 |
8.3001 |
3.3829 |
8.0373 |
3.3854 |
9.6518 |
2.1435 |
9.4220 |
2.1467 |
10.1546 |
1.0778 |
8.0525 |
4.2865 |
7.5724 |
4.2870 |
10.4087 |
2.4719 |
10.0332 |
2.4712 |
11.2285 |
|
Maximum atom distance is 11.2285Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
115.137 |
|
N1 |
C3 |
C5 |
115.831 |
|
N1 |
C3 |
C7 |
123.941 |
|
N2 |
N1 |
C3 |
115.137 |
|
N2 |
C4 |
C6 |
115.831 |
|
N2 |
C4 |
C8 |
123.941 |
|
C3 |
C5 |
C9 |
120.078 |
|
C3 |
C7 |
C11 |
119.657 |
|
C4 |
C6 |
C10 |
120.078 |
|
C4 |
C8 |
C12 |
119.657 |
|
C5 |
C3 |
C7 |
120.228 |
|
C5 |
C9 |
C13 |
119.832 |
|
C6 |
C4 |
C8 |
120.228 |
|
C6 |
C10 |
C14 |
119.832 |
|
C7 |
C11 |
C13 |
120.217 |
|
C8 |
C12 |
C14 |
120.217 |
|
C9 |
C13 |
C11 |
119.989 |
|
C10 |
C14 |
C12 |
119.989 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.488 |
|
C3 |
C7 |
H17 |
118.784 |
|
C4 |
C6 |
H16 |
118.488 |
|
C4 |
C8 |
H18 |
118.784 |
|
C5 |
C9 |
H19 |
119.965 |
|
C6 |
C10 |
H20 |
119.965 |
|
C7 |
C11 |
H21 |
119.824 |
|
C8 |
C12 |
H22 |
119.824 |
|
C9 |
C5 |
H15 |
121.434 |
|
C9 |
C13 |
H23 |
120.050 |
|
C10 |
C6 |
H16 |
121.434 |
|
C10 |
C14 |
H24 |
120.050 |
|
C11 |
C7 |
H17 |
121.559 |
|
C11 |
C13 |
H23 |
119.961 |
|
C12 |
C8 |
H18 |
121.559 |
|
C12 |
C14 |
H24 |
119.961 |
|
C13 |
C9 |
H19 |
120.203 |
|
C13 |
C11 |
H21 |
119.959 |
|
C14 |
C10 |
H20 |
120.203 |
|
C14 |
C12 |
H22 |
119.959 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.