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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
HSEh1PBE/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0070 |
0.6254 |
0.0000 |
|
-0.3792 |
-0.4974 |
0.0000 |
| N2 |
0.0070 |
-0.6254 |
0.0000 |
|
0.3792 |
0.4974 |
0.0000 |
| C3 |
1.2698 |
1.2292 |
0.0000 |
|
-1.7572 |
-0.1880 |
0.0000 |
| C4 |
-1.2698 |
-1.2292 |
0.0000 |
|
1.7572 |
0.1880 |
0.0000 |
| C5 |
1.2763 |
2.6275 |
0.0000 |
|
-2.6226 |
-1.2864 |
0.0000 |
| C6 |
-1.2763 |
-2.6275 |
0.0000 |
|
2.6226 |
1.2864 |
0.0000 |
| C7 |
2.4824 |
0.5239 |
0.0000 |
|
-2.2794 |
1.1140 |
0.0000 |
| C8 |
-2.4824 |
-0.5239 |
0.0000 |
|
2.2794 |
-1.1140 |
0.0000 |
| C9 |
2.4824 |
3.3228 |
0.0000 |
|
-4.0012 |
-1.0926 |
0.0000 |
| C10 |
-2.4824 |
-3.3228 |
0.0000 |
|
4.0012 |
1.0926 |
0.0000 |
| C11 |
3.6818 |
1.2219 |
0.0000 |
|
-3.6544 |
1.3016 |
0.0000 |
| C12 |
-3.6818 |
-1.2219 |
0.0000 |
|
3.6544 |
-1.3016 |
0.0000 |
| C13 |
3.6865 |
2.6209 |
0.0000 |
|
-4.5187 |
0.2015 |
0.0000 |
| C14 |
-3.6865 |
-2.6209 |
0.0000 |
|
4.5187 |
-0.2015 |
0.0000 |
| H15 |
0.3155 |
3.1454 |
0.0000 |
|
-2.1837 |
-2.2857 |
0.0000 |
| H16 |
-0.3155 |
-3.1454 |
0.0000 |
|
2.1837 |
2.2857 |
0.0000 |
| H17 |
2.4491 |
-0.5658 |
0.0000 |
|
-1.5828 |
1.9527 |
0.0000 |
| H18 |
-2.4491 |
0.5658 |
0.0000 |
|
1.5828 |
-1.9527 |
0.0000 |
| H19 |
2.4834 |
4.4144 |
0.0000 |
|
-4.6735 |
-1.9526 |
0.0000 |
| H20 |
-2.4834 |
-4.4144 |
0.0000 |
|
4.6735 |
1.9526 |
0.0000 |
| H21 |
4.6276 |
0.6757 |
0.0000 |
|
-4.0640 |
2.3140 |
0.0000 |
| H22 |
-4.6276 |
-0.6757 |
0.0000 |
|
4.0640 |
-2.3140 |
0.0000 |
| H23 |
4.6346 |
3.1627 |
0.0000 |
|
-5.5995 |
0.3577 |
0.0000 |
| H24 |
-4.6346 |
-3.1627 |
0.0000 |
|
5.5995 |
-0.3577 |
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 |
|
1.2509 |
1.4123 |
2.2437 |
2.3781 |
3.4918 |
2.4915 |
2.7291 |
3.6705 |
4.6600 |
3.7368 |
4.1130 |
4.1981 |
4.9069 |
2.5405 |
3.7834 |
2.7298 |
2.4428 |
4.5341 |
5.6153 |
4.6349 |
4.8002 |
5.2899 |
5.9803 |
| N2 |
1.2509 |
| 2.2437 |
1.4123 |
3.4918 |
2.3781 |
2.7291 |
2.4915 |
4.6600 |
3.6705 |
4.1130 |
3.7368 |
4.9069 |
4.1981 |
3.7834 |
2.5405 |
2.4428 |
2.7298 |
5.6153 |
4.5341 |
4.8002 |
4.6349 |
5.9803 |
5.2899 |
| C3 |
1.4123 |
2.2437 |
| 3.5345 |
1.3984 |
4.6213 |
1.4028 |
4.1415 |
2.4194 |
5.8991 |
2.4121 |
5.5250 |
2.7888 |
6.2760 |
2.1406 |
4.6529 |
2.1477 |
3.7776 |
3.4085 |
6.7776 |
3.4031 |
6.1973 |
3.8808 |
7.3587 |
| C4 |
2.2437 |
1.4123 |
3.5345 |
| 4.6213 |
1.3984 |
4.1415 |
1.4028 |
5.8991 |
2.4194 |
5.5250 |
2.4121 |
6.2760 |
2.7888 |
4.6529 |
2.1406 |
3.7776 |
2.1477 |
6.7776 |
3.4085 |
6.1973 |
3.4031 |
7.3587 |
3.8808 |
| C5 |
2.3781 |
3.4918 |
1.3984 |
4.6213 |
| 5.8422 |
2.4248 |
4.9050 |
1.3921 |
7.0380 |
2.7861 |
6.2770 |
2.4102 |
7.2233 |
1.0915 |
5.9883 |
3.4019 |
4.2579 |
2.1563 |
7.9827 |
3.8782 |
6.7651 |
3.4007 |
8.2744 |
| C6 |
3.4918 |
2.3781 |
4.6213 |
1.3984 |
5.8422 |
| 4.9050 |
2.4248 |
7.0380 |
1.3921 |
6.2770 |
2.7861 |
7.2233 |
2.4102 |
5.9883 |
1.0915 |
4.2579 |
3.4019 |
7.9827 |
2.1563 |
6.7651 |
3.8782 |
8.2744 |
3.4007 |
| C7 |
2.4915 |
2.7291 |
1.4028 |
4.1415 |
2.4248 |
4.9050 |
| 5.0741 |
2.7989 |
6.2806 |
1.3878 |
6.4066 |
2.4182 |
6.9242 |
3.4011 |
4.6143 |
1.0902 |
4.9317 |
3.8904 |
7.0032 |
2.1506 |
7.2104 |
3.4052 |
8.0151 |
| C8 |
2.7291 |
2.4915 |
4.1415 |
1.4028 |
4.9050 |
2.4248 |
5.0741 |
| 6.2806 |
2.7989 |
6.4066 |
1.3878 |
6.9242 |
2.4182 |
4.6143 |
3.4011 |
4.9317 |
1.0902 |
7.0032 |
3.8904 |
7.2104 |
2.1506 |
8.0151 |
3.4052 |
| C9 |
3.6705 |
4.6600 |
2.4194 |
5.8991 |
1.3921 |
7.0380 |
2.7989 |
6.2806 |
| 8.2953 |
2.4192 |
7.6584 |
1.3938 |
8.5664 |
2.1741 |
7.0473 |
3.8887 |
5.6498 |
1.0916 |
9.1936 |
3.4072 |
8.1571 |
2.1582 |
9.6287 |
| C10 |
4.6600 |
3.6705 |
5.8991 |
2.4194 |
7.0380 |
1.3921 |
6.2806 |
2.7989 |
8.2953 |
| 7.6584 |
2.4192 |
8.5664 |
1.3938 |
7.0473 |
2.1741 |
5.6498 |
3.8887 |
9.1936 |
1.0916 |
8.1571 |
3.4072 |
9.6287 |
2.1582 |
| C11 |
3.7368 |
4.1130 |
2.4121 |
5.5250 |
2.7861 |
6.2770 |
1.3878 |
6.4066 |
2.4192 |
7.6584 |
| 7.7586 |
1.3991 |
8.3102 |
3.8771 |
5.9204 |
2.1714 |
6.1660 |
3.4100 |
8.3532 |
1.0921 |
8.5233 |
2.1621 |
9.4015 |
| C12 |
4.1130 |
3.7368 |
5.5250 |
2.4121 |
6.2770 |
2.7861 |
6.4066 |
1.3878 |
7.6584 |
2.4192 |
7.7586 |
| 8.3102 |
1.3991 |
5.9204 |
3.8771 |
6.1660 |
2.1714 |
8.3532 |
3.4100 |
8.5233 |
1.0921 |
9.4015 |
2.1621 |
| C13 |
4.1981 |
4.9069 |
2.7888 |
6.2760 |
2.4102 |
7.2233 |
2.4182 |
6.9242 |
1.3938 |
8.5664 |
1.3991 |
8.3102 |
| 9.0465 |
3.4115 |
7.0190 |
3.4185 |
6.4707 |
2.1596 |
9.3575 |
2.1609 |
8.9438 |
1.0920 |
10.1337 |
| C14 |
4.9069 |
4.1981 |
6.2760 |
2.7888 |
7.2233 |
2.4102 |
6.9242 |
2.4182 |
8.5664 |
1.3938 |
8.3102 |
1.3991 |
9.0465 |
| 7.0190 |
3.4115 |
6.4707 |
3.4185 |
9.3575 |
2.1596 |
8.9438 |
2.1609 |
10.1337 |
1.0920 |
| H15 |
2.5405 |
3.7834 |
2.1406 |
4.6529 |
1.0915 |
5.9883 |
3.4011 |
4.6143 |
2.1741 |
7.0473 |
3.8771 |
5.9204 |
3.4115 |
7.0190 |
| 6.3223 |
4.2807 |
3.7812 |
2.5120 |
8.0612 |
4.9692 |
6.2478 |
4.3192 |
8.0184 |
| H16 |
3.7834 |
2.5405 |
4.6529 |
2.1406 |
5.9883 |
1.0915 |
4.6143 |
3.4011 |
7.0473 |
2.1741 |
5.9204 |
3.8771 |
7.0190 |
3.4115 |
6.3223 |
| 3.7812 |
4.2807 |
8.0612 |
2.5120 |
6.2478 |
4.9692 |
8.0184 |
4.3192 |
| H17 |
2.7298 |
2.4428 |
2.1477 |
3.7776 |
3.4019 |
4.2579 |
1.0902 |
4.9317 |
3.8887 |
5.6498 |
2.1714 |
6.1660 |
3.4185 |
6.4707 |
4.2807 |
3.7812 |
| 5.0272 |
4.9802 |
6.2563 |
2.5074 |
7.0775 |
4.3217 |
7.5448 |
| H18 |
2.4428 |
2.7298 |
3.7776 |
2.1477 |
4.2579 |
3.4019 |
4.9317 |
1.0902 |
5.6498 |
3.8887 |
6.1660 |
2.1714 |
6.4707 |
3.4185 |
3.7812 |
4.2807 |
5.0272 |
| 6.2563 |
4.9802 |
7.0775 |
2.5074 |
7.5448 |
4.3217 |
| H19 |
4.5341 |
5.6153 |
3.4085 |
6.7776 |
2.1563 |
7.9827 |
3.8904 |
7.0032 |
1.0916 |
9.1936 |
3.4100 |
8.3532 |
2.1596 |
9.3575 |
2.5120 |
8.0612 |
4.9802 |
6.2563 |
| 10.1299 |
4.3099 |
8.7450 |
2.4889 |
10.3960 |
| H20 |
5.6153 |
4.5341 |
6.7776 |
3.4085 |
7.9827 |
2.1563 |
7.0032 |
3.8904 |
9.1936 |
1.0916 |
8.3532 |
3.4100 |
9.3575 |
2.1596 |
8.0612 |
2.5120 |
6.2563 |
4.9802 |
10.1299 |
| 8.7450 |
4.3099 |
10.3960 |
2.4889 |
| H21 |
4.6349 |
4.8002 |
3.4031 |
6.1973 |
3.8782 |
6.7651 |
2.1506 |
7.2104 |
3.4072 |
8.1571 |
1.0921 |
8.5233 |
2.1609 |
8.9438 |
4.9692 |
6.2478 |
2.5074 |
7.0775 |
4.3099 |
8.7450 |
| 9.3533 |
2.4869 |
10.0260 |
| H22 |
4.8002 |
4.6349 |
6.1973 |
3.4031 |
6.7651 |
3.8782 |
7.2104 |
2.1506 |
8.1571 |
3.4072 |
8.5233 |
1.0921 |
8.9438 |
2.1609 |
6.2478 |
4.9692 |
7.0775 |
2.5074 |
8.7450 |
4.3099 |
9.3533 |
| 10.0260 |
2.4869 |
| H23 |
5.2899 |
5.9803 |
3.8808 |
7.3587 |
3.4007 |
8.2744 |
3.4052 |
8.0151 |
2.1582 |
9.6287 |
2.1621 |
9.4015 |
1.0920 |
10.1337 |
4.3192 |
8.0184 |
4.3217 |
7.5448 |
2.4889 |
10.3960 |
2.4869 |
10.0260 |
| 11.2218 |
| H24 |
5.9803 |
5.2899 |
7.3587 |
3.8808 |
8.2744 |
3.4007 |
8.0151 |
3.4052 |
9.6287 |
2.1582 |
9.4015 |
2.1621 |
10.1337 |
1.0920 |
8.0184 |
4.3192 |
7.5448 |
4.3217 |
10.3960 |
2.4889 |
10.0260 |
2.4869 |
11.2218 |
|
Maximum atom distance is 11.2218Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.664 |
|
N1 |
C3 |
C5 |
115.577 |
|
N1 |
C3 |
C7 |
124.508 |
|
N2 |
N1 |
C3 |
114.664 |
|
N2 |
C4 |
C6 |
115.577 |
|
N2 |
C4 |
C8 |
124.508 |
|
C3 |
C5 |
C9 |
120.230 |
|
C3 |
C7 |
C11 |
119.622 |
|
C4 |
C6 |
C10 |
120.230 |
|
C4 |
C8 |
C12 |
119.622 |
|
C5 |
C3 |
C7 |
119.915 |
|
C5 |
C9 |
C13 |
119.802 |
|
C6 |
C4 |
C8 |
119.915 |
|
C6 |
C10 |
C14 |
119.802 |
|
C7 |
C11 |
C13 |
120.386 |
|
C8 |
C12 |
C14 |
120.386 |
|
C9 |
C13 |
C11 |
120.044 |
|
C10 |
C14 |
C12 |
120.044 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.055 |
|
C3 |
C7 |
H17 |
118.436 |
|
C4 |
C6 |
H16 |
118.055 |
|
C4 |
C8 |
H18 |
118.436 |
|
C5 |
C9 |
H19 |
120.015 |
|
C6 |
C10 |
H20 |
120.015 |
|
C7 |
C11 |
H21 |
119.800 |
|
C8 |
C12 |
H22 |
119.800 |
|
C9 |
C5 |
H15 |
121.715 |
|
C9 |
C13 |
H23 |
120.022 |
|
C10 |
C6 |
H16 |
121.715 |
|
C10 |
C14 |
H24 |
120.022 |
|
C11 |
C7 |
H17 |
121.941 |
|
C11 |
C13 |
H23 |
119.933 |
|
C12 |
C8 |
H18 |
121.941 |
|
C12 |
C14 |
H24 |
119.933 |
|
C13 |
C9 |
H19 |
120.183 |
|
C13 |
C11 |
H21 |
119.814 |
|
C14 |
C10 |
H20 |
120.183 |
|
C14 |
C12 |
H22 |
119.814 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.