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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
MP2=FULL/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0067 |
0.6547 |
0.0000 |
|
-0.4034 |
-0.5156 |
0.0000 |
| N2 |
0.0067 |
-0.6547 |
0.0000 |
|
0.4034 |
0.5156 |
0.0000 |
| C3 |
1.3059 |
1.2640 |
0.0000 |
|
-1.8092 |
-0.1723 |
0.0000 |
| C4 |
-1.3059 |
-1.2640 |
0.0000 |
|
1.8092 |
0.1723 |
0.0000 |
| C5 |
1.3059 |
2.6765 |
0.0000 |
|
-2.6910 |
-1.2757 |
0.0000 |
| C6 |
-1.3059 |
-2.6765 |
0.0000 |
|
2.6910 |
1.2757 |
0.0000 |
| C7 |
2.5235 |
0.5400 |
0.0000 |
|
-2.3085 |
1.1535 |
0.0000 |
| C8 |
-2.5235 |
-0.5400 |
0.0000 |
|
2.3085 |
-1.1535 |
0.0000 |
| C9 |
2.5300 |
3.3763 |
0.0000 |
|
-4.0842 |
-1.0582 |
0.0000 |
| C10 |
-2.5300 |
-3.3763 |
0.0000 |
|
4.0842 |
1.0582 |
0.0000 |
| C11 |
3.7406 |
1.2465 |
0.0000 |
|
-3.7004 |
1.3613 |
0.0000 |
| C12 |
-3.7406 |
-1.2465 |
0.0000 |
|
3.7004 |
-1.3613 |
0.0000 |
| C13 |
3.7491 |
2.6628 |
0.0000 |
|
-4.5911 |
0.2602 |
0.0000 |
| C14 |
-3.7491 |
-2.6628 |
0.0000 |
|
4.5911 |
-0.2602 |
0.0000 |
| H15 |
0.3478 |
3.1983 |
0.0000 |
|
-2.2683 |
-2.2814 |
0.0000 |
| H16 |
-0.3478 |
-3.1983 |
0.0000 |
|
2.2683 |
2.2814 |
0.0000 |
| H17 |
2.4972 |
-0.5491 |
0.0000 |
|
-1.6080 |
1.9879 |
0.0000 |
| H18 |
-2.4972 |
0.5491 |
0.0000 |
|
1.6080 |
-1.9879 |
0.0000 |
| H19 |
2.5345 |
4.4669 |
0.0000 |
|
-4.7684 |
-1.9074 |
0.0000 |
| H20 |
-2.5345 |
-4.4669 |
0.0000 |
|
4.7684 |
1.9074 |
0.0000 |
| H21 |
4.6838 |
0.6984 |
0.0000 |
|
-4.0951 |
2.3783 |
0.0000 |
| H22 |
-4.6838 |
-0.6984 |
0.0000 |
|
4.0951 |
-2.3783 |
0.0000 |
| H23 |
4.6974 |
3.2019 |
0.0000 |
|
-5.6685 |
0.4311 |
0.0000 |
| H24 |
-4.6974 |
-3.2019 |
0.0000 |
|
5.6685 |
-0.4311 |
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 |
|
1.3094 |
1.4471 |
2.3171 |
2.4106 |
3.5755 |
2.5328 |
2.7859 |
3.7205 |
4.7556 |
3.7938 |
4.1900 |
4.2589 |
5.0011 |
2.5682 |
3.8680 |
2.7782 |
2.4927 |
4.5815 |
5.7113 |
4.6907 |
4.8689 |
5.3495 |
6.0725 |
| N2 |
1.3094 |
| 2.3171 |
1.4471 |
3.5755 |
2.4106 |
2.7859 |
2.5328 |
4.7556 |
3.7205 |
4.1900 |
3.7938 |
5.0011 |
4.2589 |
3.8680 |
2.5682 |
2.4927 |
2.7782 |
5.7113 |
4.5815 |
4.8689 |
4.6907 |
6.0725 |
5.3495 |
| C3 |
1.4471 |
2.3171 |
| 3.6348 |
1.4125 |
4.7275 |
1.4166 |
4.2330 |
2.4413 |
6.0205 |
2.4348 |
5.6365 |
2.8153 |
6.4010 |
2.1585 |
4.7589 |
2.1695 |
3.8697 |
3.4304 |
6.8986 |
3.4250 |
6.3030 |
3.9061 |
7.4822 |
| C4 |
2.3171 |
1.4471 |
3.6348 |
| 4.7275 |
1.4125 |
4.2330 |
1.4166 |
6.0205 |
2.4413 |
5.6365 |
2.4348 |
6.4010 |
2.8153 |
4.7589 |
2.1585 |
3.8697 |
2.1695 |
6.8986 |
3.4304 |
6.3030 |
3.4250 |
7.4822 |
3.9061 |
| C5 |
2.4106 |
3.5755 |
1.4125 |
4.7275 |
| 5.9562 |
2.4592 |
5.0010 |
1.4100 |
7.1659 |
2.8236 |
6.3920 |
2.4432 |
7.3526 |
1.0909 |
6.1031 |
3.4386 |
4.3576 |
2.1713 |
8.1102 |
3.9145 |
6.8751 |
3.4320 |
8.4021 |
| C6 |
3.5755 |
2.4106 |
4.7275 |
1.4125 |
5.9562 |
| 5.0010 |
2.4592 |
7.1659 |
1.4100 |
6.3920 |
2.8236 |
7.3526 |
2.4432 |
6.1031 |
1.0909 |
4.3576 |
3.4386 |
8.1102 |
2.1713 |
6.8751 |
3.9145 |
8.4021 |
3.4320 |
| C7 |
2.5328 |
2.7859 |
1.4166 |
4.2330 |
2.4592 |
5.0010 |
| 5.1612 |
2.8363 |
6.3933 |
1.4073 |
6.5139 |
2.4512 |
7.0429 |
3.4351 |
4.7137 |
1.0894 |
5.0207 |
3.9269 |
7.1170 |
2.1661 |
7.3129 |
3.4368 |
8.1328 |
| C8 |
2.7859 |
2.5328 |
4.2330 |
1.4166 |
5.0010 |
2.4592 |
5.1612 |
| 6.3933 |
2.8363 |
6.5139 |
1.4073 |
7.0429 |
2.4512 |
4.7137 |
3.4351 |
5.0207 |
1.0894 |
7.1170 |
3.9269 |
7.3129 |
2.1661 |
8.1328 |
3.4368 |
| C9 |
3.7205 |
4.7556 |
2.4413 |
6.0205 |
1.4100 |
7.1659 |
2.8363 |
6.3933 |
| 8.4381 |
2.4497 |
7.7904 |
1.4125 |
8.7119 |
2.1895 |
7.1768 |
3.9255 |
5.7676 |
1.0906 |
9.3361 |
3.4365 |
8.2851 |
2.1744 |
9.7728 |
| C10 |
4.7556 |
3.7205 |
6.0205 |
2.4413 |
7.1659 |
1.4100 |
6.3933 |
2.8363 |
8.4381 |
| 7.7904 |
2.4497 |
8.7119 |
1.4125 |
7.1768 |
2.1895 |
5.7676 |
3.9255 |
9.3361 |
1.0906 |
8.2851 |
3.4365 |
9.7728 |
2.1744 |
| C11 |
3.7938 |
4.1900 |
2.4348 |
5.6365 |
2.8236 |
6.3920 |
1.4073 |
6.5139 |
2.4497 |
7.7904 |
| 7.8857 |
1.4163 |
8.4485 |
3.9141 |
6.0392 |
2.1841 |
6.2766 |
3.4388 |
8.4864 |
1.0909 |
8.6460 |
2.1769 |
9.5388 |
| C12 |
4.1900 |
3.7938 |
5.6365 |
2.4348 |
6.3920 |
2.8236 |
6.5139 |
1.4073 |
7.7904 |
2.4497 |
7.8857 |
| 8.4485 |
1.4163 |
6.0392 |
3.9141 |
6.2766 |
2.1841 |
8.4864 |
3.4388 |
8.6460 |
1.0909 |
9.5388 |
2.1769 |
| C13 |
4.2589 |
5.0011 |
2.8153 |
6.4010 |
2.4432 |
7.3526 |
2.4512 |
7.0429 |
1.4125 |
8.7119 |
1.4163 |
8.4485 |
| 9.1970 |
3.4431 |
7.1510 |
3.4473 |
6.5942 |
2.1748 |
9.5034 |
2.1754 |
9.0781 |
1.0909 |
10.2829 |
| C14 |
5.0011 |
4.2589 |
6.4010 |
2.8153 |
7.3526 |
2.4432 |
7.0429 |
2.4512 |
8.7119 |
1.4125 |
8.4485 |
1.4163 |
9.1970 |
| 7.1510 |
3.4431 |
6.5942 |
3.4473 |
9.5034 |
2.1748 |
9.0781 |
2.1754 |
10.2829 |
1.0909 |
| H15 |
2.5682 |
3.8680 |
2.1585 |
4.7589 |
1.0909 |
6.1031 |
3.4351 |
4.7137 |
2.1895 |
7.1768 |
3.9141 |
6.0392 |
3.4431 |
7.1510 |
| 6.4343 |
4.3200 |
3.8874 |
2.5280 |
8.1891 |
5.0050 |
6.3641 |
4.3496 |
8.1496 |
| H16 |
3.8680 |
2.5682 |
4.7589 |
2.1585 |
6.1031 |
1.0909 |
4.7137 |
3.4351 |
7.1768 |
2.1895 |
6.0392 |
3.9141 |
7.1510 |
3.4431 |
6.4343 |
| 3.8874 |
4.3200 |
8.1891 |
2.5280 |
6.3641 |
5.0050 |
8.1496 |
4.3496 |
| H17 |
2.7782 |
2.4927 |
2.1695 |
3.8697 |
3.4386 |
4.3576 |
1.0894 |
5.0207 |
3.9255 |
5.7676 |
2.1841 |
6.2766 |
3.4473 |
6.5942 |
4.3200 |
3.8874 |
| 5.1137 |
5.0161 |
6.3770 |
2.5175 |
7.1825 |
4.3487 |
7.6681 |
| H18 |
2.4927 |
2.7782 |
3.8697 |
2.1695 |
4.3576 |
3.4386 |
5.0207 |
1.0894 |
5.7676 |
3.9255 |
6.2766 |
2.1841 |
6.5942 |
3.4473 |
3.8874 |
4.3200 |
5.1137 |
| 6.3770 |
5.0161 |
7.1825 |
2.5175 |
7.6681 |
4.3487 |
| H19 |
4.5815 |
5.7113 |
3.4304 |
6.8986 |
2.1713 |
8.1102 |
3.9269 |
7.1170 |
1.0906 |
9.3361 |
3.4388 |
8.4864 |
2.1748 |
9.5034 |
2.5280 |
8.1891 |
5.0161 |
6.3770 |
| 10.2716 |
4.3383 |
8.8760 |
2.5057 |
10.5408 |
| H20 |
5.7113 |
4.5815 |
6.8986 |
3.4304 |
8.1102 |
2.1713 |
7.1170 |
3.9269 |
9.3361 |
1.0906 |
8.4864 |
3.4388 |
9.5034 |
2.1748 |
8.1891 |
2.5280 |
6.3770 |
5.0161 |
10.2716 |
| 8.8760 |
4.3383 |
10.5408 |
2.5057 |
| H21 |
4.6907 |
4.8689 |
3.4250 |
6.3030 |
3.9145 |
6.8751 |
2.1661 |
7.3129 |
3.4365 |
8.2851 |
1.0909 |
8.6460 |
2.1754 |
9.0781 |
5.0050 |
6.3641 |
2.5175 |
7.1825 |
4.3383 |
8.8760 |
| 9.4712 |
2.5035 |
10.1597 |
| H22 |
4.8689 |
4.6907 |
6.3030 |
3.4250 |
6.8751 |
3.9145 |
7.3129 |
2.1661 |
8.2851 |
3.4365 |
8.6460 |
1.0909 |
9.0781 |
2.1754 |
6.3641 |
5.0050 |
7.1825 |
2.5175 |
8.8760 |
4.3383 |
9.4712 |
| 10.1597 |
2.5035 |
| H23 |
5.3495 |
6.0725 |
3.9061 |
7.4822 |
3.4320 |
8.4021 |
3.4368 |
8.1328 |
2.1744 |
9.7728 |
2.1769 |
9.5388 |
1.0909 |
10.2829 |
4.3496 |
8.1496 |
4.3487 |
7.6681 |
2.5057 |
10.5408 |
2.5035 |
10.1597 |
| 11.3697 |
| H24 |
6.0725 |
5.3495 |
7.4822 |
3.9061 |
8.4021 |
3.4320 |
8.1328 |
3.4368 |
9.7728 |
2.1744 |
9.5388 |
2.1769 |
10.2829 |
1.0909 |
8.1496 |
4.3496 |
7.6681 |
4.3487 |
10.5408 |
2.5057 |
10.1597 |
2.5035 |
11.3697 |
|
Maximum atom distance is 11.3697Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.315 |
|
N1 |
C3 |
C5 |
114.903 |
|
N1 |
C3 |
C7 |
124.359 |
|
N2 |
N1 |
C3 |
114.315 |
|
N2 |
C4 |
C6 |
114.903 |
|
N2 |
C4 |
C8 |
124.359 |
|
C3 |
C5 |
C9 |
119.752 |
|
C3 |
C7 |
C11 |
119.126 |
|
C4 |
C6 |
C10 |
119.752 |
|
C4 |
C8 |
C12 |
119.126 |
|
C5 |
C3 |
C7 |
120.738 |
|
C5 |
C9 |
C13 |
119.909 |
|
C6 |
C4 |
C8 |
120.738 |
|
C6 |
C10 |
C14 |
119.909 |
|
C7 |
C11 |
C13 |
120.479 |
|
C8 |
C12 |
C14 |
120.479 |
|
C9 |
C13 |
C11 |
119.996 |
|
C10 |
C14 |
C12 |
119.996 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
118.574 |
|
C3 |
C7 |
H17 |
119.354 |
|
C4 |
C6 |
H16 |
118.574 |
|
C4 |
C8 |
H18 |
119.354 |
|
C5 |
C9 |
H19 |
119.984 |
|
C6 |
C10 |
H20 |
119.984 |
|
C7 |
C11 |
H21 |
119.703 |
|
C8 |
C12 |
H22 |
119.703 |
|
C9 |
C5 |
H15 |
121.674 |
|
C9 |
C13 |
H23 |
120.047 |
|
C10 |
C6 |
H16 |
121.674 |
|
C10 |
C14 |
H24 |
120.047 |
|
C11 |
C7 |
H17 |
121.520 |
|
C11 |
C13 |
H23 |
119.957 |
|
C12 |
C8 |
H18 |
121.520 |
|
C12 |
C14 |
H24 |
119.957 |
|
C13 |
C9 |
H19 |
120.107 |
|
C13 |
C11 |
H21 |
119.818 |
|
C14 |
C10 |
H20 |
120.107 |
|
C14 |
C12 |
H22 |
119.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.