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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
B97D3/6-311+G(3df,2p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0014 |
0.6306 |
0.0000 |
|
-0.3858 |
-0.4988 |
0.0000 |
| N2 |
0.0014 |
-0.6306 |
0.0000 |
|
0.3858 |
0.4988 |
0.0000 |
| C3 |
1.2791 |
1.2344 |
0.0000 |
|
-1.7674 |
-0.1900 |
0.0000 |
| C4 |
-1.2791 |
-1.2344 |
0.0000 |
|
1.7674 |
0.1900 |
0.0000 |
| C5 |
1.2814 |
2.6370 |
0.0000 |
|
-2.6298 |
-1.2962 |
0.0000 |
| C6 |
-1.2814 |
-2.6370 |
0.0000 |
|
2.6298 |
1.2962 |
0.0000 |
| C7 |
2.4985 |
0.5328 |
0.0000 |
|
-2.2998 |
1.1122 |
0.0000 |
| C8 |
-2.4985 |
-0.5328 |
0.0000 |
|
2.2998 |
-1.1122 |
0.0000 |
| C9 |
2.4863 |
3.3363 |
0.0000 |
|
-4.0103 |
-1.1091 |
0.0000 |
| C10 |
-2.4863 |
-3.3363 |
0.0000 |
|
4.0103 |
1.1091 |
0.0000 |
| C11 |
3.6952 |
1.2376 |
0.0000 |
|
-3.6772 |
1.2899 |
0.0000 |
| C12 |
-3.6952 |
-1.2376 |
0.0000 |
|
3.6772 |
-1.2899 |
0.0000 |
| C13 |
3.6952 |
2.6388 |
0.0000 |
|
-4.5369 |
0.1835 |
0.0000 |
| C14 |
-3.6952 |
-2.6388 |
0.0000 |
|
4.5369 |
-0.1835 |
0.0000 |
| H15 |
0.3259 |
3.1532 |
0.0000 |
|
-2.1920 |
-2.2900 |
0.0000 |
| H16 |
-0.3259 |
-3.1532 |
0.0000 |
|
2.1920 |
2.2900 |
0.0000 |
| H17 |
2.4805 |
-0.5512 |
0.0000 |
|
-1.6206 |
1.9572 |
0.0000 |
| H18 |
-2.4805 |
0.5512 |
0.0000 |
|
1.6206 |
-1.9572 |
0.0000 |
| H19 |
2.4833 |
4.4226 |
0.0000 |
|
-4.6744 |
-1.9687 |
0.0000 |
| H20 |
-2.4833 |
-4.4226 |
0.0000 |
|
4.6744 |
1.9687 |
0.0000 |
| H21 |
4.6388 |
0.6983 |
0.0000 |
|
-4.0916 |
2.2947 |
0.0000 |
| H22 |
-4.6388 |
-0.6983 |
0.0000 |
|
4.0916 |
-2.2947 |
0.0000 |
| H23 |
4.6367 |
3.1810 |
0.0000 |
|
-5.6131 |
0.3329 |
0.0000 |
| H24 |
-4.6367 |
-3.1810 |
0.0000 |
|
5.6131 |
-0.3329 |
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 |
|
1.2612 |
1.4157 |
2.2607 |
2.3814 |
3.5094 |
2.5017 |
2.7548 |
3.6755 |
4.6810 |
3.7460 |
4.1394 |
4.2068 |
4.9328 |
2.5438 |
3.7977 |
2.7489 |
2.4804 |
4.5335 |
5.6298 |
4.6407 |
4.8241 |
5.2930 |
6.0012 |
| N2 |
1.2612 |
| 2.2607 |
1.4157 |
3.5094 |
2.3814 |
2.7548 |
2.5017 |
4.6810 |
3.6755 |
4.1394 |
3.7460 |
4.9328 |
4.2068 |
3.7977 |
2.5438 |
2.4804 |
2.7489 |
5.6298 |
4.5335 |
4.8241 |
4.6407 |
6.0012 |
5.2930 |
| C3 |
1.4157 |
2.2607 |
| 3.5552 |
1.4026 |
4.6416 |
1.4068 |
4.1705 |
2.4239 |
5.9220 |
2.4161 |
5.5547 |
2.7946 |
6.3044 |
2.1425 |
4.6720 |
2.1522 |
3.8212 |
3.4080 |
6.7939 |
3.4022 |
6.2256 |
3.8810 |
7.3819 |
| C4 |
2.2607 |
1.4157 |
3.5552 |
| 4.6416 |
1.4026 |
4.1705 |
1.4068 |
5.9220 |
2.4239 |
5.5547 |
2.4161 |
6.3044 |
2.7946 |
4.6720 |
2.1425 |
3.8212 |
2.1522 |
6.7939 |
3.4080 |
6.2256 |
3.4022 |
7.3819 |
3.8810 |
| C5 |
2.3814 |
3.5094 |
1.4026 |
4.6416 |
| 5.8638 |
2.4309 |
4.9331 |
1.3931 |
7.0623 |
2.7901 |
6.3070 |
2.4138 |
7.2526 |
1.0860 |
6.0092 |
3.4063 |
4.3015 |
2.1524 |
8.0007 |
3.8770 |
6.7951 |
3.3991 |
8.2990 |
| C6 |
3.5094 |
2.3814 |
4.6416 |
1.4026 |
5.8638 |
| 4.9331 |
2.4309 |
7.0623 |
1.3931 |
6.3070 |
2.7901 |
7.2526 |
2.4138 |
6.0092 |
1.0860 |
4.3015 |
3.4063 |
8.0007 |
2.1524 |
6.7951 |
3.8770 |
8.2990 |
3.3991 |
| C7 |
2.5017 |
2.7548 |
1.4068 |
4.1705 |
2.4309 |
4.9331 |
| 5.1093 |
2.8036 |
6.3101 |
1.3888 |
6.4417 |
2.4222 |
6.9584 |
3.4039 |
4.6437 |
1.0841 |
4.9790 |
3.8898 |
7.0266 |
2.1467 |
7.2427 |
3.4037 |
8.0438 |
| C8 |
2.7548 |
2.5017 |
4.1705 |
1.4068 |
4.9331 |
2.4309 |
5.1093 |
| 6.3101 |
2.8036 |
6.4417 |
1.3888 |
6.9584 |
2.4222 |
4.6437 |
3.4039 |
4.9790 |
1.0841 |
7.0266 |
3.8898 |
7.2427 |
2.1467 |
8.0438 |
3.4037 |
| C9 |
3.6755 |
4.6810 |
2.4239 |
5.9220 |
1.3931 |
7.0623 |
2.8036 |
6.3101 |
| 8.3217 |
2.4220 |
7.6897 |
1.3957 |
8.5972 |
2.1681 |
7.0727 |
3.8876 |
5.6944 |
1.0863 |
9.2140 |
3.4048 |
8.1882 |
2.1560 |
9.6546 |
| C10 |
4.6810 |
3.6755 |
5.9220 |
2.4239 |
7.0623 |
1.3931 |
6.3101 |
2.8036 |
8.3217 |
| 7.6897 |
2.4220 |
8.5972 |
1.3957 |
7.0727 |
2.1681 |
5.6944 |
3.8876 |
9.2140 |
1.0863 |
8.1882 |
3.4048 |
9.6546 |
2.1560 |
| C11 |
3.7460 |
4.1394 |
2.4161 |
5.5547 |
2.7901 |
6.3070 |
1.3888 |
6.4417 |
2.4220 |
7.6897 |
| 7.7938 |
1.4012 |
8.3452 |
3.8757 |
5.9539 |
2.1622 |
6.2137 |
3.4078 |
8.3792 |
1.0869 |
8.5559 |
2.1595 |
9.4310 |
| C12 |
4.1394 |
3.7460 |
5.5547 |
2.4161 |
6.3070 |
2.7901 |
6.4417 |
1.3888 |
7.6897 |
2.4220 |
7.7938 |
| 8.3452 |
1.4012 |
5.9539 |
3.8757 |
6.2137 |
2.1622 |
8.3792 |
3.4078 |
8.5559 |
1.0869 |
9.4310 |
2.1595 |
| C13 |
4.2068 |
4.9328 |
2.7946 |
6.3044 |
2.4138 |
7.2526 |
2.4222 |
6.9584 |
1.3957 |
8.5972 |
1.4012 |
8.3452 |
| 9.0813 |
3.4083 |
7.0510 |
3.4134 |
6.5190 |
2.1566 |
9.3827 |
2.1577 |
8.9773 |
1.0865 |
10.1631 |
| C14 |
4.9328 |
4.2068 |
6.3044 |
2.7946 |
7.2526 |
2.4138 |
6.9584 |
2.4222 |
8.5972 |
1.3957 |
8.3452 |
1.4012 |
9.0813 |
| 7.0510 |
3.4083 |
6.5190 |
3.4134 |
9.3827 |
2.1566 |
8.9773 |
2.1577 |
10.1631 |
1.0865 |
| H15 |
2.5438 |
3.7977 |
2.1425 |
4.6720 |
1.0860 |
6.0092 |
3.4039 |
4.6437 |
2.1681 |
7.0727 |
3.8757 |
5.9539 |
3.4083 |
7.0510 |
| 6.3401 |
4.2855 |
3.8271 |
2.5031 |
8.0799 |
4.9626 |
6.2836 |
4.3108 |
8.0467 |
| H16 |
3.7977 |
2.5438 |
4.6720 |
2.1425 |
6.0092 |
1.0860 |
4.6437 |
3.4039 |
7.0727 |
2.1681 |
5.9539 |
3.8757 |
7.0510 |
3.4083 |
6.3401 |
| 3.8271 |
4.2855 |
8.0799 |
2.5031 |
6.2836 |
4.9626 |
8.0467 |
4.3108 |
| H17 |
2.7489 |
2.4804 |
2.1522 |
3.8212 |
3.4063 |
4.3015 |
1.0841 |
4.9790 |
3.8876 |
5.6944 |
2.1622 |
6.2137 |
3.4134 |
6.5190 |
4.2855 |
3.8271 |
| 5.0821 |
4.9738 |
6.2950 |
2.4939 |
7.1209 |
4.3103 |
7.5875 |
| H18 |
2.4804 |
2.7489 |
3.8212 |
2.1522 |
4.3015 |
3.4063 |
4.9790 |
1.0841 |
5.6944 |
3.8876 |
6.2137 |
2.1622 |
6.5190 |
3.4134 |
3.8271 |
4.2855 |
5.0821 |
| 6.2950 |
4.9738 |
7.1209 |
2.4939 |
7.5875 |
4.3103 |
| H19 |
4.5335 |
5.6298 |
3.4080 |
6.7939 |
2.1524 |
8.0007 |
3.8898 |
7.0266 |
1.0863 |
9.2140 |
3.4078 |
8.3792 |
2.1566 |
9.3827 |
2.5031 |
8.0799 |
4.9738 |
6.2950 |
| 10.1441 |
4.3031 |
8.7720 |
2.4857 |
10.4167 |
| H20 |
5.6298 |
4.5335 |
6.7939 |
3.4080 |
8.0007 |
2.1524 |
7.0266 |
3.8898 |
9.2140 |
1.0863 |
8.3792 |
3.4078 |
9.3827 |
2.1566 |
8.0799 |
2.5031 |
6.2950 |
4.9738 |
10.1441 |
| 8.7720 |
4.3031 |
10.4167 |
2.4857 |
| H21 |
4.6407 |
4.8241 |
3.4022 |
6.2256 |
3.8770 |
6.7951 |
2.1467 |
7.2427 |
3.4048 |
8.1882 |
1.0869 |
8.5559 |
2.1577 |
8.9773 |
4.9626 |
6.2836 |
2.4939 |
7.1209 |
4.3031 |
8.7720 |
| 9.3822 |
2.4827 |
10.0540 |
| H22 |
4.8241 |
4.6407 |
6.2256 |
3.4022 |
6.7951 |
3.8770 |
7.2427 |
2.1467 |
8.1882 |
3.4048 |
8.5559 |
1.0869 |
8.9773 |
2.1577 |
6.2836 |
4.9626 |
7.1209 |
2.4939 |
8.7720 |
4.3031 |
9.3822 |
| 10.0540 |
2.4827 |
| H23 |
5.2930 |
6.0012 |
3.8810 |
7.3819 |
3.3991 |
8.2990 |
3.4037 |
8.0438 |
2.1560 |
9.6546 |
2.1595 |
9.4310 |
1.0865 |
10.1631 |
4.3108 |
8.0467 |
4.3103 |
7.5875 |
2.4857 |
10.4167 |
2.4827 |
10.0540 |
| 11.2459 |
| H24 |
6.0012 |
5.2930 |
7.3819 |
3.8810 |
8.2990 |
3.3991 |
8.0438 |
3.4037 |
9.6546 |
2.1560 |
9.4310 |
2.1595 |
10.1631 |
1.0865 |
8.0467 |
4.3108 |
7.5875 |
4.3103 |
10.4167 |
2.4857 |
10.0540 |
2.4827 |
11.2459 |
|
Maximum atom distance is 11.2459Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
116.104 |
|
N1 |
C3 |
C5 |
115.616 |
|
N1 |
C3 |
C7 |
124.362 |
|
N2 |
N1 |
C3 |
116.104 |
|
N2 |
C4 |
C6 |
115.616 |
|
N2 |
C4 |
C8 |
124.362 |
|
C3 |
C5 |
C9 |
120.155 |
|
C3 |
C7 |
C11 |
119.524 |
|
C4 |
C6 |
C10 |
120.155 |
|
C4 |
C8 |
C12 |
119.524 |
|
C5 |
C3 |
C7 |
120.022 |
|
C5 |
C9 |
C13 |
119.855 |
|
C6 |
C4 |
C8 |
120.022 |
|
C6 |
C10 |
C14 |
119.855 |
|
C7 |
C11 |
C13 |
120.458 |
|
C8 |
C12 |
C14 |
120.458 |
|
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 |
118.523 |
|
C3 |
C7 |
H17 |
119.241 |
|
C4 |
C6 |
H16 |
118.523 |
|
C4 |
C8 |
H18 |
119.241 |
|
C5 |
C9 |
H19 |
119.904 |
|
C6 |
C10 |
H20 |
119.904 |
|
C7 |
C11 |
H21 |
119.718 |
|
C8 |
C12 |
H22 |
119.718 |
|
C9 |
C5 |
H15 |
121.322 |
|
C9 |
C13 |
H23 |
120.100 |
|
C10 |
C6 |
H16 |
121.322 |
|
C10 |
C14 |
H24 |
120.100 |
|
C11 |
C7 |
H17 |
121.235 |
|
C11 |
C13 |
H23 |
119.913 |
|
C12 |
C8 |
H18 |
121.235 |
|
C12 |
C14 |
H24 |
119.913 |
|
C13 |
C9 |
H19 |
120.242 |
|
C13 |
C11 |
H21 |
119.824 |
|
C14 |
C10 |
H20 |
120.242 |
|
C14 |
C12 |
H22 |
119.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.