|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
LSDA/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0062 |
0.6298 |
0.0000 |
|
-0.3860 |
-0.4977 |
0.0000 |
| N2 |
0.0062 |
-0.6298 |
0.0000 |
|
0.3860 |
0.4977 |
0.0000 |
| C3 |
1.2555 |
1.2322 |
0.0000 |
|
-1.7491 |
-0.1873 |
0.0000 |
| C4 |
-1.2555 |
-1.2322 |
0.0000 |
|
1.7491 |
0.1873 |
0.0000 |
| C5 |
1.2597 |
2.6290 |
0.0000 |
|
-2.6191 |
-1.2800 |
0.0000 |
| C6 |
-1.2597 |
-2.6290 |
0.0000 |
|
2.6191 |
1.2800 |
0.0000 |
| C7 |
2.4638 |
0.5237 |
0.0000 |
|
-2.2571 |
1.1181 |
0.0000 |
| C8 |
-2.4638 |
-0.5237 |
0.0000 |
|
2.2571 |
-1.1181 |
0.0000 |
| C9 |
2.4638 |
3.3203 |
0.0000 |
|
-3.9924 |
-1.0750 |
0.0000 |
| C10 |
-2.4638 |
-3.3203 |
0.0000 |
|
3.9924 |
1.0750 |
0.0000 |
| C11 |
3.6601 |
1.2198 |
0.0000 |
|
-3.6272 |
1.3145 |
0.0000 |
| C12 |
-3.6601 |
-1.2198 |
0.0000 |
|
3.6272 |
-1.3145 |
0.0000 |
| C13 |
3.6650 |
2.6172 |
0.0000 |
|
-4.4981 |
0.2217 |
0.0000 |
| C14 |
-3.6650 |
-2.6172 |
0.0000 |
|
4.4981 |
-0.2217 |
0.0000 |
| H15 |
0.2925 |
3.1443 |
0.0000 |
|
-2.1804 |
-2.2843 |
0.0000 |
| H16 |
-0.2925 |
-3.1443 |
0.0000 |
|
2.1804 |
2.2843 |
0.0000 |
| H17 |
2.4195 |
-0.5711 |
0.0000 |
|
-1.5431 |
1.9492 |
0.0000 |
| H18 |
-2.4195 |
0.5711 |
0.0000 |
|
1.5431 |
-1.9492 |
0.0000 |
| H19 |
2.4671 |
4.4156 |
0.0000 |
|
-4.6746 |
-1.9320 |
0.0000 |
| H20 |
-2.4671 |
-4.4156 |
0.0000 |
|
4.6746 |
1.9320 |
0.0000 |
| H21 |
4.6098 |
0.6727 |
0.0000 |
|
-4.0324 |
2.3328 |
0.0000 |
| H22 |
-4.6098 |
-0.6727 |
0.0000 |
|
4.0324 |
-2.3328 |
0.0000 |
| H23 |
4.6170 |
3.1596 |
0.0000 |
|
-5.5813 |
0.3870 |
0.0000 |
| H24 |
-4.6170 |
-3.1596 |
0.0000 |
|
5.5813 |
-0.3870 |
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 |
|
1.2597 |
1.3981 |
2.2423 |
2.3662 |
3.4916 |
2.4722 |
2.7149 |
3.6523 |
4.6523 |
3.7134 |
4.0954 |
4.1746 |
4.8918 |
2.5322 |
3.7850 |
2.7067 |
2.4141 |
4.5221 |
5.6136 |
4.6161 |
4.7843 |
5.2701 |
5.9683 |
| N2 |
1.2597 |
| 2.2423 |
1.3981 |
3.4916 |
2.3662 |
2.7149 |
2.4722 |
4.6523 |
3.6523 |
4.0954 |
3.7134 |
4.8918 |
4.1746 |
3.7850 |
2.5322 |
2.4141 |
2.7067 |
5.6136 |
4.5221 |
4.7843 |
4.6161 |
5.9683 |
5.2701 |
| C3 |
1.3981 |
2.2423 |
| 3.5183 |
1.3968 |
4.6081 |
1.4007 |
4.1129 |
2.4125 |
5.8786 |
2.4046 |
5.4932 |
2.7792 |
6.2473 |
2.1409 |
4.6422 |
2.1464 |
3.7340 |
3.4062 |
6.7643 |
3.4006 |
6.1668 |
3.8749 |
7.3331 |
| C4 |
2.2423 |
1.3981 |
3.5183 |
| 4.6081 |
1.3968 |
4.1129 |
1.4007 |
5.8786 |
2.4125 |
5.4932 |
2.4046 |
6.2473 |
2.7792 |
4.6422 |
2.1409 |
3.7340 |
2.1464 |
6.7643 |
3.4062 |
6.1668 |
3.4006 |
7.3331 |
3.8749 |
| C5 |
2.3662 |
3.4916 |
1.3968 |
4.6081 |
| 5.8303 |
2.4253 |
4.8789 |
1.3885 |
7.0184 |
2.7835 |
6.2464 |
2.4053 |
7.1954 |
1.0960 |
5.9783 |
3.4038 |
4.2156 |
2.1564 |
7.9696 |
3.8795 |
6.7343 |
3.3990 |
8.2489 |
| C6 |
3.4916 |
2.3662 |
4.6081 |
1.3968 |
5.8303 |
| 4.8789 |
2.4253 |
7.0184 |
1.3885 |
6.2464 |
2.7835 |
7.1954 |
2.4053 |
5.9783 |
1.0960 |
4.2156 |
3.4038 |
7.9696 |
2.1564 |
6.7343 |
3.8795 |
8.2489 |
3.3990 |
| C7 |
2.4722 |
2.7149 |
1.4007 |
4.1129 |
2.4253 |
4.8789 |
| 5.0377 |
2.7966 |
6.2496 |
1.3841 |
6.3672 |
2.4137 |
6.8867 |
3.4033 |
4.5881 |
1.0956 |
4.8836 |
3.8920 |
6.9793 |
2.1511 |
7.1740 |
3.4037 |
7.9815 |
| C8 |
2.7149 |
2.4722 |
4.1129 |
1.4007 |
4.8789 |
2.4253 |
5.0377 |
| 6.2496 |
2.7966 |
6.3672 |
1.3841 |
6.8867 |
2.4137 |
4.5881 |
3.4033 |
4.8836 |
1.0956 |
6.9793 |
3.8920 |
7.1740 |
2.1511 |
7.9815 |
3.4037 |
| C9 |
3.6523 |
4.6523 |
2.4125 |
5.8786 |
1.3885 |
7.0184 |
2.7966 |
6.2496 |
| 8.2691 |
2.4173 |
7.6233 |
1.3918 |
8.5332 |
2.1785 |
7.0277 |
3.8916 |
5.6040 |
1.0954 |
9.1738 |
3.4081 |
8.1227 |
2.1592 |
9.5983 |
| C10 |
4.6523 |
3.6523 |
5.8786 |
2.4125 |
7.0184 |
1.3885 |
6.2496 |
2.7966 |
8.2691 |
| 7.6233 |
2.4173 |
8.5332 |
1.3918 |
7.0277 |
2.1785 |
5.6040 |
3.8916 |
9.1738 |
1.0954 |
8.1227 |
3.4081 |
9.5983 |
2.1592 |
| C11 |
3.7134 |
4.0954 |
2.4046 |
5.4932 |
2.7835 |
6.2464 |
1.3841 |
6.3672 |
2.4173 |
7.6233 |
| 7.7160 |
1.3974 |
8.2692 |
3.8787 |
5.8880 |
2.1786 |
6.1141 |
3.4112 |
8.3247 |
1.0960 |
8.4836 |
2.1630 |
9.3643 |
| C12 |
4.0954 |
3.7134 |
5.4932 |
2.4046 |
6.2464 |
2.7835 |
6.3672 |
1.3841 |
7.6233 |
2.4173 |
7.7160 |
| 8.2692 |
1.3974 |
5.8880 |
3.8787 |
6.1141 |
2.1786 |
8.3247 |
3.4112 |
8.4836 |
1.0960 |
9.3643 |
2.1630 |
| C13 |
4.1746 |
4.8918 |
2.7792 |
6.2473 |
2.4053 |
7.1954 |
2.4137 |
6.8867 |
1.3918 |
8.5332 |
1.3974 |
8.2692 |
| 9.0071 |
3.4135 |
6.9897 |
3.4229 |
6.4194 |
2.1609 |
9.3308 |
2.1619 |
8.9048 |
1.0958 |
10.0977 |
| C14 |
4.8918 |
4.1746 |
6.2473 |
2.7792 |
7.1954 |
2.4053 |
6.8867 |
2.4137 |
8.5332 |
1.3918 |
8.2692 |
1.3974 |
9.0071 |
| 6.9897 |
3.4135 |
6.4194 |
3.4229 |
9.3308 |
2.1609 |
8.9048 |
2.1619 |
10.0977 |
1.0958 |
| H15 |
2.5322 |
3.7850 |
2.1409 |
4.6422 |
1.0960 |
5.9783 |
3.4033 |
4.5881 |
2.1785 |
7.0277 |
3.8787 |
5.8880 |
3.4135 |
6.9897 |
| 6.3158 |
4.2812 |
3.7385 |
2.5190 |
8.0479 |
4.9748 |
6.2130 |
4.3246 |
7.9902 |
| H16 |
3.7850 |
2.5322 |
4.6422 |
2.1409 |
5.9783 |
1.0960 |
4.5881 |
3.4033 |
7.0277 |
2.1785 |
5.8880 |
3.8787 |
6.9897 |
3.4135 |
6.3158 |
| 3.7385 |
4.2812 |
8.0479 |
2.5190 |
6.2130 |
4.9748 |
7.9902 |
4.3246 |
| H17 |
2.7067 |
2.4141 |
2.1464 |
3.7340 |
3.4038 |
4.2156 |
1.0956 |
4.8836 |
3.8916 |
5.6040 |
2.1786 |
6.1141 |
3.4229 |
6.4194 |
4.2812 |
3.7385 |
| 4.9721 |
4.9870 |
6.2177 |
2.5187 |
7.0300 |
4.3298 |
7.4976 |
| H18 |
2.4141 |
2.7067 |
3.7340 |
2.1464 |
4.2156 |
3.4038 |
4.8836 |
1.0956 |
5.6040 |
3.8916 |
6.1141 |
2.1786 |
6.4194 |
3.4229 |
3.7385 |
4.2812 |
4.9721 |
| 6.2177 |
4.9870 |
7.0300 |
2.5187 |
7.4976 |
4.3298 |
| H19 |
4.5221 |
5.6136 |
3.4062 |
6.7643 |
2.1564 |
7.9696 |
3.8920 |
6.9793 |
1.0954 |
9.1738 |
3.4112 |
8.3247 |
2.1609 |
9.3308 |
2.5190 |
8.0479 |
4.9870 |
6.2177 |
| 10.1162 |
4.3129 |
8.7162 |
2.4900 |
10.3716 |
| H20 |
5.6136 |
4.5221 |
6.7643 |
3.4062 |
7.9696 |
2.1564 |
6.9793 |
3.8920 |
9.1738 |
1.0954 |
8.3247 |
3.4112 |
9.3308 |
2.1609 |
8.0479 |
2.5190 |
6.2177 |
4.9870 |
10.1162 |
| 8.7162 |
4.3129 |
10.3716 |
2.4900 |
| H21 |
4.6161 |
4.7843 |
3.4006 |
6.1668 |
3.8795 |
6.7343 |
2.1511 |
7.1740 |
3.4081 |
8.1227 |
1.0960 |
8.4836 |
2.1619 |
8.9048 |
4.9748 |
6.2130 |
2.5187 |
7.0300 |
4.3129 |
8.7162 |
| 9.3172 |
2.4870 |
9.9910 |
| H22 |
4.7843 |
4.6161 |
6.1668 |
3.4006 |
6.7343 |
3.8795 |
7.1740 |
2.1511 |
8.1227 |
3.4081 |
8.4836 |
1.0960 |
8.9048 |
2.1619 |
6.2130 |
4.9748 |
7.0300 |
2.5187 |
8.7162 |
4.3129 |
9.3172 |
| 9.9910 |
2.4870 |
| H23 |
5.2701 |
5.9683 |
3.8749 |
7.3331 |
3.3990 |
8.2489 |
3.4037 |
7.9815 |
2.1592 |
9.5983 |
2.1630 |
9.3643 |
1.0958 |
10.0977 |
4.3246 |
7.9902 |
4.3298 |
7.4976 |
2.4900 |
10.3716 |
2.4870 |
9.9910 |
| 11.1894 |
| H24 |
5.9683 |
5.2701 |
7.3331 |
3.8749 |
8.2489 |
3.3990 |
7.9815 |
3.4037 |
9.5983 |
2.1592 |
9.3643 |
2.1630 |
10.0977 |
1.0958 |
7.9902 |
4.3246 |
7.4976 |
4.3298 |
10.3716 |
2.4900 |
9.9910 |
2.4870 |
11.1894 |
|
Maximum atom distance is 11.1894Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.963 |
|
N1 |
C3 |
C5 |
115.695 |
|
N1 |
C3 |
C7 |
124.090 |
|
N2 |
N1 |
C3 |
114.963 |
|
N2 |
C4 |
C6 |
115.695 |
|
N2 |
C4 |
C8 |
124.090 |
|
C3 |
C5 |
C9 |
120.034 |
|
C3 |
C7 |
C11 |
119.416 |
|
C4 |
C6 |
C10 |
120.034 |
|
C4 |
C8 |
C12 |
119.416 |
|
C5 |
C3 |
C7 |
120.215 |
|
C5 |
C9 |
C13 |
119.796 |
|
C6 |
C4 |
C8 |
120.215 |
|
C6 |
C10 |
C14 |
119.796 |
|
C7 |
C11 |
C13 |
120.398 |
|
C8 |
C12 |
C14 |
120.398 |
|
C9 |
C13 |
C11 |
120.141 |
|
C10 |
C14 |
C12 |
120.141 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
117.877 |
|
C3 |
C7 |
H17 |
118.072 |
|
C4 |
C6 |
H16 |
117.877 |
|
C4 |
C8 |
H18 |
118.072 |
|
C5 |
C9 |
H19 |
120.034 |
|
C6 |
C10 |
H20 |
120.034 |
|
C7 |
C11 |
H21 |
119.855 |
|
C8 |
C12 |
H22 |
119.855 |
|
C9 |
C5 |
H15 |
122.089 |
|
C9 |
C13 |
H23 |
119.984 |
|
C10 |
C6 |
H16 |
122.089 |
|
C10 |
C14 |
H24 |
119.984 |
|
C11 |
C7 |
H17 |
122.512 |
|
C11 |
C13 |
H23 |
119.875 |
|
C12 |
C8 |
H18 |
122.512 |
|
C12 |
C14 |
H24 |
119.875 |
|
C13 |
C9 |
H19 |
120.170 |
|
C13 |
C11 |
H21 |
119.747 |
|
C14 |
C10 |
H20 |
120.170 |
|
C14 |
C12 |
H22 |
119.747 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.