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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 C6H5NH2 (aniline)
1A' CS
1910171554
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 INChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0022 |
0.9383 |
0.0000 |
|
-0.0000 |
0.0022 |
0.9383 |
| C2 |
0.0027 |
0.2214 |
1.2086 |
|
1.2086 |
0.0061 |
0.2214 |
| C3 |
0.0027 |
-1.1710 |
1.2024 |
|
1.2024 |
0.0061 |
-1.1710 |
| C4 |
0.0034 |
-1.8814 |
0.0000 |
|
-0.0000 |
0.0034 |
-1.8814 |
| C5 |
0.0027 |
-1.1710 |
-1.2024 |
|
-1.2024 |
-0.0007 |
-1.1710 |
| C6 |
0.0027 |
0.2214 |
-1.2086 |
|
-1.2086 |
-0.0007 |
0.2214 |
| N7 |
0.0648 |
2.3349 |
0.0000 |
|
-0.0002 |
0.0648 |
2.3349 |
| H8 |
0.0070 |
0.7631 |
2.1519 |
|
2.1518 |
0.0130 |
0.7631 |
| H9 |
0.0014 |
-1.7054 |
2.1489 |
|
2.1489 |
0.0075 |
-1.7054 |
| H10 |
0.0029 |
-2.9668 |
0.0000 |
|
-0.0000 |
0.0029 |
-2.9668 |
| H11 |
0.0014 |
-1.7054 |
-2.1489 |
|
-2.1489 |
-0.0047 |
-1.7054 |
| H12 |
0.0070 |
0.7631 |
-2.1519 |
|
-2.1519 |
0.0009 |
0.7631 |
| H13 |
-0.2859 |
2.7806 |
-0.8366 |
|
-0.8358 |
-0.2882 |
2.7806 |
| H14 |
-0.2859 |
2.7806 |
0.8366 |
|
0.8374 |
-0.2835 |
2.7806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4052 |
2.4280 |
2.8198 |
2.4280 |
1.4052 |
1.3979 |
2.1590 |
3.4069 |
3.9051 |
3.4069 |
2.1590 |
2.0437 |
2.0437 |
| C2 |
1.4052 |
|
1.3925 |
2.4255 |
2.7843 |
2.4172 |
2.4354 |
1.0877 |
2.1441 |
3.4096 |
3.8711 |
3.4038 |
3.2887 |
2.6021 |
| C3 |
2.4280 |
1.3925 |
|
1.3966 |
2.4048 |
2.7843 |
3.7069 |
2.1546 |
1.0869 |
2.1611 |
3.3937 |
3.8719 |
4.4561 |
3.9791 |
| C4 |
2.8198 |
2.4255 |
1.3966 |
|
1.3966 |
2.4255 |
4.2168 |
3.4094 |
2.1561 |
1.0853 |
2.1561 |
3.4094 |
4.7454 |
4.7454 |
| C5 |
2.4280 |
2.7843 |
2.4048 |
1.3966 |
|
1.3925 |
3.7069 |
3.8719 |
3.3937 |
2.1611 |
1.0869 |
2.1546 |
3.9791 |
4.4561 |
| C6 |
1.4052 |
2.4172 |
2.7843 |
2.4255 |
1.3925 |
| 2.4354 |
3.4038 |
3.8711 |
3.4096 |
2.1441 |
1.0877 |
2.6021 |
3.2887 |
| N7 |
1.3979 |
2.4354 |
3.7069 |
4.2168 |
3.7069 |
2.4354 |
| 2.6654 |
4.5766 |
5.3020 |
4.5766 |
2.6654 |
1.0107 |
1.0107 |
| H8 |
2.1590 |
1.0877 |
2.1546 |
3.4094 |
3.8719 |
3.4038 |
2.6654 |
| 2.4685 |
4.3061 |
4.9588 |
4.3037 |
3.6176 |
2.4262 |
| H9 |
3.4069 |
2.1441 |
1.0869 |
2.1561 |
3.3937 |
3.8711 |
4.5766 |
2.4685 |
| 2.4917 |
4.2978 |
4.9588 |
5.3963 |
4.6829 |
| H10 |
3.9051 |
3.4096 |
2.1611 |
1.0853 |
2.1611 |
3.4096 |
5.3020 |
4.3061 |
2.4917 |
| 2.4917 |
4.3061 |
5.8151 |
5.8151 |
| H11 |
3.4069 |
3.8711 |
3.3937 |
2.1561 |
1.0869 |
2.1441 |
4.5766 |
4.9588 |
4.2978 |
2.4917 |
| 2.4685 |
4.6829 |
5.3963 |
| H12 |
2.1590 |
3.4038 |
3.8719 |
3.4094 |
2.1546 |
1.0877 |
2.6654 |
4.3037 |
4.9588 |
4.3061 |
2.4685 |
| 2.4262 |
3.6176 |
| H13 |
2.0437 |
3.2887 |
4.4561 |
4.7454 |
3.9791 |
2.6021 |
1.0107 |
3.6176 |
5.3963 |
5.8151 |
4.6829 |
2.4262 |
| 1.6732 |
| H14 |
2.0437 |
2.6021 |
3.9791 |
4.7454 |
4.4561 |
3.2887 |
1.0107 |
2.4262 |
4.6829 |
5.8151 |
5.3963 |
3.6176 |
1.6732 |
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Maximum atom distance is 5.8151Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.454 |
|
C1 |
C6 |
C5 |
120.454 |
|
C2 |
C1 |
C6 |
118.659 |
|
C2 |
C1 |
N7 |
120.634 |
|
C2 |
C3 |
C4 |
120.744 |
|
C3 |
C4 |
C5 |
118.946 |
|
C4 |
C5 |
C6 |
120.744 |
|
C6 |
C1 |
N7 |
120.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.466 |
|
C1 |
C6 |
H12 |
119.466 |
|
C1 |
N7 |
H13 |
114.456 |
|
C1 |
N7 |
H14 |
114.456 |
|
C2 |
C3 |
H9 |
119.231 |
|
C3 |
C2 |
H8 |
120.080 |
|
C3 |
C4 |
H10 |
120.527 |
|
C4 |
C3 |
H9 |
120.025 |
|
C4 |
C5 |
H11 |
120.025 |
|
C5 |
C4 |
H10 |
120.527 |
|
C5 |
C6 |
H12 |
120.080 |
|
C6 |
C5 |
H11 |
119.231 |
|
H13 |
N7 |
H14 |
110.847 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.