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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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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
BLYP/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0218 |
0.6594 |
0.0000 |
|
-0.3897 |
-0.5324 |
0.0000 |
| N2 |
0.0218 |
-0.6594 |
0.0000 |
|
0.3897 |
0.5324 |
0.0000 |
| C3 |
1.2808 |
1.2724 |
0.0000 |
|
-1.7931 |
-0.2109 |
0.0000 |
| C4 |
-1.2808 |
-1.2724 |
0.0000 |
|
1.7931 |
0.2109 |
0.0000 |
| C5 |
1.2911 |
2.6858 |
0.0000 |
|
-2.6733 |
-1.3167 |
0.0000 |
| C6 |
-1.2911 |
-2.6858 |
0.0000 |
|
2.6733 |
1.3167 |
0.0000 |
| C7 |
2.5074 |
0.5647 |
0.0000 |
|
-2.3215 |
1.1030 |
0.0000 |
| C8 |
-2.5074 |
-0.5647 |
0.0000 |
|
2.3215 |
-1.1030 |
0.0000 |
| C9 |
2.5074 |
3.3857 |
0.0000 |
|
-4.0623 |
-1.1169 |
0.0000 |
| C10 |
-2.5074 |
-3.3857 |
0.0000 |
|
4.0623 |
1.1169 |
0.0000 |
| C11 |
3.7190 |
1.2641 |
0.0000 |
|
-3.7065 |
1.3003 |
0.0000 |
| C12 |
-3.7190 |
-1.2641 |
0.0000 |
|
3.7065 |
-1.3003 |
0.0000 |
| C13 |
3.7243 |
2.6770 |
0.0000 |
|
-4.5826 |
0.1917 |
0.0000 |
| C14 |
-3.7243 |
-2.6770 |
0.0000 |
|
4.5826 |
-0.1917 |
0.0000 |
| H15 |
0.3321 |
3.2038 |
0.0000 |
|
-2.2383 |
-2.3161 |
0.0000 |
| H16 |
-0.3321 |
-3.2038 |
0.0000 |
|
2.2383 |
2.3161 |
0.0000 |
| H17 |
2.4678 |
-0.5230 |
0.0000 |
|
-1.6192 |
1.9344 |
0.0000 |
| H18 |
-2.4678 |
0.5230 |
0.0000 |
|
1.6192 |
-1.9344 |
0.0000 |
| H19 |
2.5094 |
4.4765 |
0.0000 |
|
-4.7370 |
-1.9741 |
0.0000 |
| H20 |
-2.5094 |
-4.4765 |
0.0000 |
|
4.7370 |
1.9741 |
0.0000 |
| H21 |
4.6636 |
0.7173 |
0.0000 |
|
-4.1124 |
2.3134 |
0.0000 |
| H22 |
-4.6636 |
-0.7173 |
0.0000 |
|
4.1124 |
-2.3134 |
0.0000 |
| H23 |
4.6716 |
3.2185 |
0.0000 |
|
-5.6621 |
0.3502 |
0.0000 |
| H24 |
-4.6716 |
-3.2185 |
0.0000 |
|
5.6621 |
-0.3502 |
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 |
|
1.3196 |
1.4397 |
2.3059 |
2.4145 |
3.5779 |
2.5310 |
2.7707 |
3.7188 |
4.7477 |
3.7894 |
4.1676 |
4.2549 |
4.9840 |
2.5689 |
3.8756 |
2.7561 |
2.4498 |
4.5801 |
5.7067 |
4.6857 |
4.8416 |
5.3457 |
6.0546 |
| N2 |
1.3196 |
| 2.3059 |
1.4397 |
3.5779 |
2.4145 |
2.7707 |
2.5310 |
4.7477 |
3.7188 |
4.1676 |
3.7894 |
4.9840 |
4.2549 |
3.8756 |
2.5689 |
2.4498 |
2.7561 |
5.7067 |
4.5801 |
4.8416 |
4.6857 |
6.0546 |
5.3457 |
| C3 |
1.4397 |
2.3059 |
| 3.6108 |
1.4134 |
4.7204 |
1.4162 |
4.2102 |
2.4435 |
6.0041 |
2.4382 |
5.6064 |
2.8184 |
6.3757 |
2.1518 |
4.7579 |
2.1523 |
3.8228 |
3.4316 |
6.8859 |
3.4280 |
6.2685 |
3.9095 |
7.4565 |
| C4 |
2.3059 |
1.4397 |
3.6108 |
| 4.7204 |
1.4134 |
4.2102 |
1.4162 |
6.0041 |
2.4435 |
5.6064 |
2.4382 |
6.3757 |
2.8184 |
4.7579 |
2.1518 |
3.8228 |
2.1523 |
6.8859 |
3.4316 |
6.2685 |
3.4280 |
7.4565 |
3.9095 |
| C5 |
2.4145 |
3.5779 |
1.4134 |
4.7204 |
| 5.9600 |
2.4451 |
4.9994 |
1.4033 |
7.1618 |
2.8136 |
6.3799 |
2.4332 |
7.3426 |
1.0899 |
6.1092 |
3.4177 |
4.3367 |
2.1659 |
8.1082 |
3.9050 |
6.8585 |
3.4222 |
8.3913 |
| C6 |
3.5779 |
2.4145 |
4.7204 |
1.4134 |
5.9600 |
| 4.9994 |
2.4451 |
7.1618 |
1.4033 |
6.3799 |
2.8136 |
7.3426 |
2.4332 |
6.1092 |
1.0899 |
4.3367 |
3.4177 |
8.1082 |
2.1659 |
6.8585 |
3.9050 |
8.3913 |
3.4222 |
| C7 |
2.5310 |
2.7707 |
1.4162 |
4.2102 |
2.4451 |
4.9994 |
| 5.1404 |
2.8210 |
6.3839 |
1.3990 |
6.4895 |
2.4378 |
7.0244 |
3.4201 |
4.7185 |
1.0884 |
4.9754 |
3.9119 |
7.1121 |
2.1615 |
7.2847 |
3.4244 |
8.1148 |
| C8 |
2.7707 |
2.5310 |
4.2102 |
1.4162 |
4.9994 |
2.4451 |
5.1404 |
| 6.3839 |
2.8210 |
6.4895 |
1.3990 |
7.0244 |
2.4378 |
4.7185 |
3.4201 |
4.9754 |
1.0884 |
7.1121 |
3.9119 |
7.2847 |
2.1615 |
8.1148 |
3.4244 |
| C9 |
3.7188 |
4.7477 |
2.4435 |
6.0041 |
1.4033 |
7.1618 |
2.8210 |
6.3839 |
| 8.4262 |
2.4432 |
7.7710 |
1.4082 |
8.6943 |
2.1829 |
7.1752 |
3.9088 |
5.7401 |
1.0908 |
9.3265 |
3.4306 |
8.2618 |
2.1706 |
9.7547 |
| C10 |
4.7477 |
3.7188 |
6.0041 |
2.4435 |
7.1618 |
1.4033 |
6.3839 |
2.8210 |
8.4262 |
| 7.7710 |
2.4432 |
8.6943 |
1.4082 |
7.1752 |
2.1829 |
5.7401 |
3.9088 |
9.3265 |
1.0908 |
8.2618 |
3.4306 |
9.7547 |
2.1706 |
| C11 |
3.7894 |
4.1676 |
2.4382 |
5.6064 |
2.8136 |
6.3799 |
1.3990 |
6.4895 |
2.4432 |
7.7710 |
| 7.8560 |
1.4130 |
8.4223 |
3.9031 |
6.0310 |
2.1815 |
6.2311 |
3.4327 |
8.4704 |
1.0914 |
8.6136 |
2.1742 |
9.5129 |
| C12 |
4.1676 |
3.7894 |
5.6064 |
2.4382 |
6.3799 |
2.8136 |
6.4895 |
1.3990 |
7.7710 |
2.4432 |
7.8560 |
| 8.4223 |
1.4130 |
6.0310 |
3.9031 |
6.2311 |
2.1815 |
8.4704 |
3.4327 |
8.6136 |
1.0914 |
9.5129 |
2.1742 |
| C13 |
4.2549 |
4.9840 |
2.8184 |
6.3757 |
2.4332 |
7.3426 |
2.4378 |
7.0244 |
1.4082 |
8.6943 |
1.4130 |
8.4223 |
| 9.1732 |
3.4328 |
7.1441 |
3.4378 |
6.5561 |
2.1712 |
9.4885 |
2.1732 |
9.0486 |
1.0911 |
10.2590 |
| C14 |
4.9840 |
4.2549 |
6.3757 |
2.8184 |
7.3426 |
2.4332 |
7.0244 |
2.4378 |
8.6943 |
1.4082 |
8.4223 |
1.4130 |
9.1732 |
| 7.1441 |
3.4328 |
6.5561 |
3.4378 |
9.4885 |
2.1712 |
9.0486 |
2.1732 |
10.2590 |
1.0911 |
| H15 |
2.5689 |
3.8756 |
2.1518 |
4.7579 |
1.0899 |
6.1092 |
3.4201 |
4.7185 |
2.1829 |
7.1752 |
3.9031 |
6.0310 |
3.4328 |
7.1441 |
| 6.4419 |
4.2953 |
3.8764 |
2.5220 |
8.1891 |
4.9944 |
6.3507 |
4.3395 |
8.1414 |
| H16 |
3.8756 |
2.5689 |
4.7579 |
2.1518 |
6.1092 |
1.0899 |
4.7185 |
3.4201 |
7.1752 |
2.1829 |
6.0310 |
3.9031 |
7.1441 |
3.4328 |
6.4419 |
| 3.8764 |
4.2953 |
8.1891 |
2.5220 |
6.3507 |
4.9944 |
8.1414 |
4.3395 |
| H17 |
2.7561 |
2.4498 |
2.1523 |
3.8228 |
3.4177 |
4.3367 |
1.0884 |
4.9754 |
3.9088 |
5.7401 |
2.1815 |
6.2311 |
3.4378 |
6.5561 |
4.2953 |
3.8764 |
| 5.0452 |
4.9997 |
6.3563 |
2.5218 |
7.1340 |
4.3422 |
7.6313 |
| H18 |
2.4498 |
2.7561 |
3.8228 |
2.1523 |
4.3367 |
3.4177 |
4.9754 |
1.0884 |
5.7401 |
3.9088 |
6.2311 |
2.1815 |
6.5561 |
3.4378 |
3.8764 |
4.2953 |
5.0452 |
| 6.3563 |
4.9997 |
7.1340 |
2.5218 |
7.6313 |
4.3422 |
| H19 |
4.5801 |
5.7067 |
3.4316 |
6.8859 |
2.1659 |
8.1082 |
3.9119 |
7.1121 |
1.0908 |
9.3265 |
3.4327 |
8.4704 |
2.1712 |
9.4885 |
2.5220 |
8.1891 |
4.9997 |
6.3563 |
| 10.2638 |
4.3327 |
8.8559 |
2.5016 |
10.5252 |
| H20 |
5.7067 |
4.5801 |
6.8859 |
3.4316 |
8.1082 |
2.1659 |
7.1121 |
3.9119 |
9.3265 |
1.0908 |
8.4704 |
3.4327 |
9.4885 |
2.1712 |
8.1891 |
2.5220 |
6.3563 |
4.9997 |
10.2638 |
| 8.8559 |
4.3327 |
10.5252 |
2.5016 |
| H21 |
4.6857 |
4.8416 |
3.4280 |
6.2685 |
3.9050 |
6.8585 |
2.1615 |
7.2847 |
3.4306 |
8.2618 |
1.0914 |
8.6136 |
2.1732 |
9.0486 |
4.9944 |
6.3507 |
2.5218 |
7.1340 |
4.3327 |
8.8559 |
| 9.4368 |
2.5012 |
10.1309 |
| H22 |
4.8416 |
4.6857 |
6.2685 |
3.4280 |
6.8585 |
3.9050 |
7.2847 |
2.1615 |
8.2618 |
3.4306 |
8.6136 |
1.0914 |
9.0486 |
2.1732 |
6.3507 |
4.9944 |
7.1340 |
2.5218 |
8.8559 |
4.3327 |
9.4368 |
| 10.1309 |
2.5012 |
| H23 |
5.3457 |
6.0546 |
3.9095 |
7.4565 |
3.4222 |
8.3913 |
3.4244 |
8.1148 |
2.1706 |
9.7547 |
2.1742 |
9.5129 |
1.0911 |
10.2590 |
4.3395 |
8.1414 |
4.3422 |
7.6313 |
2.5016 |
10.5252 |
2.5012 |
10.1309 |
| 11.3459 |
| H24 |
6.0546 |
5.3457 |
7.4565 |
3.9095 |
8.3913 |
3.4222 |
8.1148 |
3.4244 |
9.7547 |
2.1706 |
9.5129 |
2.1742 |
10.2590 |
1.0911 |
8.1414 |
4.3395 |
7.6313 |
4.3422 |
10.5252 |
2.5016 |
10.1309 |
2.5012 |
11.3459 |
|
Maximum atom distance is 11.3459Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
113.307 |
|
N1 |
C3 |
C5 |
115.618 |
|
N1 |
C3 |
C7 |
124.814 |
|
N2 |
N1 |
C3 |
113.307 |
|
N2 |
C4 |
C6 |
115.618 |
|
N2 |
C4 |
C8 |
124.814 |
|
C3 |
C5 |
C9 |
120.333 |
|
C3 |
C7 |
C11 |
120.020 |
|
C4 |
C6 |
C10 |
120.333 |
|
C4 |
C8 |
C12 |
120.020 |
|
C5 |
C3 |
C7 |
119.568 |
|
C5 |
C9 |
C13 |
119.868 |
|
C6 |
C4 |
C8 |
119.568 |
|
C6 |
C10 |
C14 |
119.868 |
|
C7 |
C11 |
C13 |
120.208 |
|
C8 |
C12 |
C14 |
120.208 |
|
C9 |
C13 |
C11 |
120.002 |
|
C10 |
C14 |
C12 |
120.002 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
117.959 |
|
C3 |
C7 |
H17 |
117.899 |
|
C4 |
C6 |
H16 |
117.959 |
|
C4 |
C8 |
H18 |
117.899 |
|
C5 |
C9 |
H19 |
120.019 |
|
C6 |
C10 |
H20 |
120.019 |
|
C7 |
C11 |
H21 |
119.938 |
|
C8 |
C12 |
H22 |
119.938 |
|
C9 |
C5 |
H15 |
121.708 |
|
C9 |
C13 |
H23 |
120.033 |
|
C10 |
C6 |
H16 |
121.708 |
|
C10 |
C14 |
H24 |
120.033 |
|
C11 |
C7 |
H17 |
122.081 |
|
C11 |
C13 |
H23 |
119.964 |
|
C12 |
C8 |
H18 |
122.081 |
|
C12 |
C14 |
H24 |
119.964 |
|
C13 |
C9 |
H19 |
120.113 |
|
C13 |
C11 |
H21 |
119.854 |
|
C14 |
C10 |
H20 |
120.113 |
|
C14 |
C12 |
H22 |
119.854 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.