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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
PBEPBEultrafine/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0099 |
0.6365 |
0.0000 |
|
-0.3838 |
-0.5078 |
0.0000 |
| N2 |
0.0099 |
-0.6365 |
0.0000 |
|
0.3838 |
0.5078 |
0.0000 |
| C3 |
1.2757 |
1.2387 |
0.0000 |
|
-1.7678 |
-0.1914 |
0.0000 |
| C4 |
-1.2757 |
-1.2387 |
0.0000 |
|
1.7678 |
0.1914 |
0.0000 |
| C5 |
1.2844 |
2.6491 |
0.0000 |
|
-2.6425 |
-1.2979 |
0.0000 |
| C6 |
-1.2844 |
-2.6491 |
0.0000 |
|
2.6425 |
1.2979 |
0.0000 |
| C7 |
2.4989 |
0.5287 |
0.0000 |
|
-2.2951 |
1.1209 |
0.0000 |
| C8 |
-2.4989 |
-0.5287 |
0.0000 |
|
2.2951 |
-1.1209 |
0.0000 |
| C9 |
2.4989 |
3.3476 |
0.0000 |
|
-4.0297 |
-1.1012 |
0.0000 |
| C10 |
-2.4989 |
-3.3476 |
0.0000 |
|
4.0297 |
1.1012 |
0.0000 |
| C11 |
3.7063 |
1.2308 |
0.0000 |
|
-3.6789 |
1.3104 |
0.0000 |
| C12 |
-3.7063 |
-1.2308 |
0.0000 |
|
3.6789 |
-1.3104 |
0.0000 |
| C13 |
3.7117 |
2.6400 |
0.0000 |
|
-4.5503 |
0.2029 |
0.0000 |
| C14 |
-3.7117 |
-2.6400 |
0.0000 |
|
4.5503 |
-0.2029 |
0.0000 |
| H15 |
0.3157 |
3.1695 |
0.0000 |
|
-2.1991 |
-2.3042 |
0.0000 |
| H16 |
-0.3157 |
-3.1695 |
0.0000 |
|
2.1991 |
2.3042 |
0.0000 |
| H17 |
2.4616 |
-0.5691 |
0.0000 |
|
-1.5902 |
1.9633 |
0.0000 |
| H18 |
-2.4616 |
0.5691 |
0.0000 |
|
1.5902 |
-1.9633 |
0.0000 |
| H19 |
2.5006 |
4.4473 |
0.0000 |
|
-4.7077 |
-1.9671 |
0.0000 |
| H20 |
-2.5006 |
-4.4473 |
0.0000 |
|
4.7077 |
1.9671 |
0.0000 |
| H21 |
4.6590 |
0.6803 |
0.0000 |
|
-4.0912 |
2.3306 |
0.0000 |
| H22 |
-4.6590 |
-0.6803 |
0.0000 |
|
4.0912 |
-2.3306 |
0.0000 |
| H23 |
4.6672 |
3.1850 |
0.0000 |
|
-5.6389 |
0.3611 |
0.0000 |
| H24 |
-4.6672 |
-3.1850 |
0.0000 |
|
5.6389 |
-0.3611 |
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 |
|
1.2731 |
1.4197 |
2.2624 |
2.3929 |
3.5241 |
2.5111 |
2.7482 |
3.6938 |
4.6976 |
3.7634 |
4.1412 |
4.2266 |
4.9435 |
2.5538 |
3.8182 |
2.7499 |
2.4526 |
4.5635 |
5.6611 |
4.6691 |
4.8320 |
5.3264 |
6.0245 |
| N2 |
1.2731 |
| 2.2624 |
1.4197 |
3.5241 |
2.3929 |
2.7482 |
2.5111 |
4.6976 |
3.6938 |
4.1412 |
3.7634 |
4.9435 |
4.2266 |
3.8182 |
2.5538 |
2.4526 |
2.7499 |
5.6611 |
4.5635 |
4.8320 |
4.6691 |
6.0245 |
5.3264 |
| C3 |
1.4197 |
2.2624 |
| 3.5562 |
1.4105 |
4.6550 |
1.4143 |
4.1678 |
2.4380 |
5.9398 |
2.4306 |
5.5604 |
2.8103 |
6.3181 |
2.1563 |
4.6866 |
2.1620 |
3.7968 |
3.4345 |
6.8257 |
3.4291 |
6.2372 |
3.9103 |
7.4086 |
| C4 |
2.2624 |
1.4197 |
3.5562 |
| 4.6550 |
1.4105 |
4.1678 |
1.4143 |
5.9398 |
2.4380 |
5.5604 |
2.4306 |
6.3181 |
2.8103 |
4.6866 |
2.1563 |
3.7968 |
2.1620 |
6.8257 |
3.4345 |
6.2372 |
3.4291 |
7.4086 |
3.9103 |
| C5 |
2.3929 |
3.5241 |
1.4105 |
4.6550 |
| 5.8880 |
2.4436 |
4.9407 |
1.4010 |
7.0904 |
2.8067 |
6.3214 |
2.4273 |
7.2756 |
1.0996 |
6.0345 |
3.4268 |
4.2847 |
2.1709 |
8.0427 |
3.9070 |
6.8124 |
3.4250 |
8.3342 |
| C6 |
3.5241 |
2.3929 |
4.6550 |
1.4105 |
5.8880 |
| 4.9407 |
2.4436 |
7.0904 |
1.4010 |
6.3214 |
2.8067 |
7.2756 |
2.4273 |
6.0345 |
1.0996 |
4.2847 |
3.4268 |
8.0427 |
2.1709 |
6.8124 |
3.9070 |
8.3342 |
3.4250 |
| C7 |
2.5111 |
2.7482 |
1.4143 |
4.1678 |
2.4436 |
4.9407 |
| 5.1083 |
2.8190 |
6.3248 |
1.3967 |
6.4498 |
2.4349 |
6.9722 |
3.4264 |
4.6473 |
1.0984 |
4.9606 |
3.9187 |
7.0537 |
2.1655 |
7.2592 |
3.4290 |
8.0712 |
| C8 |
2.7482 |
2.5111 |
4.1678 |
1.4143 |
4.9407 |
2.4436 |
5.1083 |
| 6.3248 |
2.8190 |
6.4498 |
1.3967 |
6.9722 |
2.4349 |
4.6473 |
3.4264 |
4.9606 |
1.0984 |
7.0537 |
3.9187 |
7.2592 |
2.1655 |
8.0712 |
3.4290 |
| C9 |
3.6938 |
4.6976 |
2.4380 |
5.9398 |
1.4010 |
7.0904 |
2.8190 |
6.3248 |
| 8.3548 |
2.4370 |
7.7114 |
1.4042 |
8.6268 |
2.1905 |
7.0989 |
3.9169 |
5.6856 |
1.0997 |
9.2604 |
3.4324 |
8.2133 |
2.1744 |
9.6968 |
| C10 |
4.6976 |
3.6938 |
5.9398 |
2.4380 |
7.0904 |
1.4010 |
6.3248 |
2.8190 |
8.3548 |
| 7.7114 |
2.4370 |
8.6268 |
1.4042 |
7.0989 |
2.1905 |
5.6856 |
3.9169 |
9.2604 |
1.0997 |
8.2133 |
3.4324 |
9.6968 |
2.1744 |
| C11 |
3.7634 |
4.1412 |
2.4306 |
5.5604 |
2.8067 |
6.3214 |
1.3967 |
6.4498 |
2.4370 |
7.7114 |
| 7.8106 |
1.4092 |
8.3672 |
3.9058 |
5.9614 |
2.1883 |
6.2033 |
3.4351 |
8.4122 |
1.1003 |
8.5808 |
2.1777 |
9.4665 |
| C12 |
4.1412 |
3.7634 |
5.5604 |
2.4306 |
6.3214 |
2.8067 |
6.4498 |
1.3967 |
7.7114 |
2.4370 |
7.8106 |
| 8.3672 |
1.4092 |
5.9614 |
3.9058 |
6.2033 |
2.1883 |
8.4122 |
3.4351 |
8.5808 |
1.1003 |
9.4665 |
2.1777 |
| C13 |
4.2266 |
4.9435 |
2.8103 |
6.3181 |
2.4273 |
7.2756 |
2.4349 |
6.9722 |
1.4042 |
8.6268 |
1.4092 |
8.3672 |
| 9.1096 |
3.4371 |
7.0689 |
3.4440 |
6.5114 |
2.1756 |
9.4245 |
2.1767 |
9.0052 |
1.1000 |
10.2047 |
| C14 |
4.9435 |
4.2266 |
6.3181 |
2.8103 |
7.2756 |
2.4273 |
6.9722 |
2.4349 |
8.6268 |
1.4042 |
8.3672 |
1.4092 |
9.1096 |
| 7.0689 |
3.4371 |
6.5114 |
3.4440 |
9.4245 |
2.1756 |
9.0052 |
2.1767 |
10.2047 |
1.1000 |
| H15 |
2.5538 |
3.8182 |
2.1563 |
4.6866 |
1.0996 |
6.0345 |
3.4264 |
4.6473 |
2.1905 |
7.0989 |
3.9058 |
5.9614 |
3.4371 |
7.0689 |
| 6.3703 |
4.3107 |
3.8046 |
2.5312 |
8.1207 |
5.0061 |
6.2903 |
4.3516 |
8.0752 |
| H16 |
3.8182 |
2.5538 |
4.6866 |
2.1563 |
6.0345 |
1.0996 |
4.6473 |
3.4264 |
7.0989 |
2.1905 |
5.9614 |
3.9058 |
7.0689 |
3.4371 |
6.3703 |
| 3.8046 |
4.3107 |
8.1207 |
2.5312 |
6.2903 |
5.0061 |
8.0752 |
4.3516 |
| H17 |
2.7499 |
2.4526 |
2.1620 |
3.7968 |
3.4268 |
4.2847 |
1.0984 |
4.9606 |
3.9169 |
5.6856 |
2.1883 |
6.2033 |
3.4440 |
6.5114 |
4.3107 |
3.8046 |
| 5.0531 |
5.0166 |
6.2979 |
2.5278 |
7.1215 |
4.3541 |
7.5936 |
| H18 |
2.4526 |
2.7499 |
3.7968 |
2.1620 |
4.2847 |
3.4268 |
4.9606 |
1.0984 |
5.6856 |
3.9169 |
6.2033 |
2.1883 |
6.5114 |
3.4440 |
3.8046 |
4.3107 |
5.0531 |
| 6.2979 |
5.0166 |
7.1215 |
2.5278 |
7.5936 |
4.3541 |
| H19 |
4.5635 |
5.6611 |
3.4345 |
6.8257 |
2.1709 |
8.0427 |
3.9187 |
7.0537 |
1.0997 |
9.2604 |
3.4351 |
8.4122 |
2.1756 |
9.4245 |
2.5312 |
8.1207 |
5.0166 |
6.2979 |
| 10.2042 |
4.3416 |
8.8063 |
2.5075 |
10.4704 |
| H20 |
5.6611 |
4.5635 |
6.8257 |
3.4345 |
8.0427 |
2.1709 |
7.0537 |
3.9187 |
9.2604 |
1.0997 |
8.4122 |
3.4351 |
9.4245 |
2.1756 |
8.1207 |
2.5312 |
6.2979 |
5.0166 |
10.2042 |
| 8.8063 |
4.3416 |
10.4704 |
2.5075 |
| H21 |
4.6691 |
4.8320 |
3.4291 |
6.2372 |
3.9070 |
6.8124 |
2.1655 |
7.2592 |
3.4324 |
8.2133 |
1.1003 |
8.5808 |
2.1767 |
9.0052 |
5.0061 |
6.2903 |
2.5278 |
7.1215 |
4.3416 |
8.8063 |
| 9.4168 |
2.5048 |
10.0955 |
| H22 |
4.8320 |
4.6691 |
6.2372 |
3.4291 |
6.8124 |
3.9070 |
7.2592 |
2.1655 |
8.2133 |
3.4324 |
8.5808 |
1.1003 |
9.0052 |
2.1767 |
6.2903 |
5.0061 |
7.1215 |
2.5278 |
8.8063 |
4.3416 |
9.4168 |
| 10.0955 |
2.5048 |
| H23 |
5.3264 |
6.0245 |
3.9103 |
7.4086 |
3.4250 |
8.3342 |
3.4290 |
8.0712 |
2.1744 |
9.6968 |
2.1777 |
9.4665 |
1.1000 |
10.2047 |
4.3516 |
8.0752 |
4.3541 |
7.5936 |
2.5075 |
10.4704 |
2.5048 |
10.0955 |
| 11.3008 |
| H24 |
6.0245 |
5.3264 |
7.4086 |
3.9103 |
8.3342 |
3.4250 |
8.0712 |
3.4290 |
9.6968 |
2.1744 |
9.4665 |
2.1777 |
10.2047 |
1.1000 |
8.0752 |
4.3516 |
7.5936 |
4.3541 |
10.4704 |
2.5075 |
10.0955 |
2.5048 |
11.3008 |
|
Maximum atom distance is 11.3008Å
between atoms H23 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
114.208 |
|
N1 |
C3 |
C5 |
115.451 |
|
N1 |
C3 |
C7 |
124.767 |
|
N2 |
N1 |
C3 |
114.208 |
|
N2 |
C4 |
C6 |
115.451 |
|
N2 |
C4 |
C8 |
124.767 |
|
C3 |
C5 |
C9 |
120.259 |
|
C3 |
C7 |
C11 |
119.689 |
|
C4 |
C6 |
C10 |
120.259 |
|
C4 |
C8 |
C12 |
119.689 |
|
C5 |
C3 |
C7 |
119.782 |
|
C5 |
C9 |
C13 |
119.832 |
|
C6 |
C4 |
C8 |
119.782 |
|
C6 |
C10 |
C14 |
119.832 |
|
C7 |
C11 |
C13 |
120.396 |
|
C8 |
C12 |
C14 |
120.396 |
|
C9 |
C13 |
C11 |
120.042 |
|
C10 |
C14 |
C12 |
120.042 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H15 |
117.892 |
|
C3 |
C7 |
H17 |
118.191 |
|
C4 |
C6 |
H16 |
117.892 |
|
C4 |
C8 |
H18 |
118.191 |
|
C5 |
C9 |
H19 |
119.996 |
|
C6 |
C10 |
H20 |
119.996 |
|
C7 |
C11 |
H21 |
119.803 |
|
C8 |
C12 |
H22 |
119.803 |
|
C9 |
C5 |
H15 |
121.849 |
|
C9 |
C13 |
H23 |
120.036 |
|
C10 |
C6 |
H16 |
121.849 |
|
C10 |
C14 |
H24 |
120.036 |
|
C11 |
C7 |
H17 |
122.120 |
|
C11 |
C13 |
H23 |
119.922 |
|
C12 |
C8 |
H18 |
122.120 |
|
C12 |
C14 |
H24 |
119.922 |
|
C13 |
C9 |
H19 |
120.172 |
|
C13 |
C11 |
H21 |
119.800 |
|
C14 |
C10 |
H20 |
120.172 |
|
C14 |
C12 |
H22 |
119.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.