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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0005 |
0.9347 |
0.0000 |
|
0.0000 |
-0.0005 |
0.9347 |
| C2 |
0.0054 |
0.2222 |
1.2065 |
|
1.2065 |
0.0084 |
0.2222 |
| C3 |
0.0054 |
-1.1704 |
1.2018 |
|
1.2017 |
0.0084 |
-1.1704 |
| C4 |
0.0038 |
-1.8787 |
0.0000 |
|
-0.0000 |
0.0038 |
-1.8787 |
| C5 |
0.0054 |
-1.1704 |
-1.2018 |
|
-1.2018 |
0.0024 |
-1.1704 |
| C6 |
0.0054 |
0.2222 |
-1.2065 |
|
-1.2065 |
0.0024 |
0.2222 |
| N7 |
0.0637 |
2.3367 |
0.0000 |
|
-0.0002 |
0.0637 |
2.3367 |
| H8 |
0.0146 |
0.7642 |
2.1500 |
|
2.1499 |
0.0199 |
0.7642 |
| H9 |
0.0062 |
-1.7046 |
2.1488 |
|
2.1487 |
0.0115 |
-1.7046 |
| H10 |
0.0030 |
-2.9646 |
0.0000 |
|
-0.0000 |
0.0030 |
-2.9646 |
| H11 |
0.0062 |
-1.7046 |
-2.1488 |
|
-2.1488 |
0.0009 |
-1.7046 |
| H12 |
0.0146 |
0.7642 |
-2.1500 |
|
-2.1500 |
0.0093 |
0.7642 |
| H13 |
-0.3201 |
2.7653 |
-0.8329 |
|
-0.8321 |
-0.3222 |
2.7653 |
| H14 |
-0.3201 |
2.7653 |
0.8329 |
|
0.8337 |
-0.3180 |
2.7653 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4012 |
2.4239 |
2.8133 |
2.4239 |
1.4012 |
1.4035 |
2.1568 |
3.4033 |
3.8992 |
3.4033 |
2.1568 |
2.0364 |
2.0364 |
| C2 |
1.4012 |
|
1.3925 |
2.4226 |
2.7819 |
2.4130 |
2.4352 |
1.0881 |
2.1448 |
3.4075 |
3.8691 |
3.4000 |
3.2761 |
2.5909 |
| C3 |
2.4239 |
1.3925 |
|
1.3950 |
2.4035 |
2.7819 |
3.7077 |
2.1544 |
1.0873 |
2.1595 |
3.3928 |
3.8700 |
4.4424 |
3.9663 |
| C4 |
2.8133 |
2.4226 |
1.3950 |
|
1.3950 |
2.4226 |
4.2158 |
3.4069 |
2.1558 |
1.0859 |
2.1558 |
3.4069 |
4.7292 |
4.7292 |
| C5 |
2.4239 |
2.7819 |
2.4035 |
1.3950 |
|
1.3925 |
3.7077 |
3.8700 |
3.3928 |
2.1595 |
1.0873 |
2.1544 |
3.9663 |
4.4424 |
| C6 |
1.4012 |
2.4130 |
2.7819 |
2.4226 |
1.3925 |
| 2.4352 |
3.4000 |
3.8691 |
3.4075 |
2.1448 |
1.0881 |
2.5909 |
3.2761 |
| N7 |
1.4035 |
2.4352 |
3.7077 |
4.2158 |
3.7077 |
2.4352 |
| 2.6642 |
4.5774 |
5.3016 |
4.5774 |
2.6642 |
1.0123 |
1.0123 |
| H8 |
2.1568 |
1.0881 |
2.1544 |
3.4069 |
3.8700 |
3.4000 |
2.6642 |
| 2.4687 |
4.3042 |
4.9572 |
4.3000 |
3.6075 |
2.4189 |
| H9 |
3.4033 |
2.1448 |
1.0873 |
2.1558 |
3.3928 |
3.8691 |
4.5774 |
2.4687 |
| 2.4909 |
4.2975 |
4.9572 |
5.3830 |
4.6709 |
| H10 |
3.8992 |
3.4075 |
2.1595 |
1.0859 |
2.1595 |
3.4075 |
5.3016 |
4.3042 |
2.4909 |
| 2.4909 |
4.3042 |
5.7991 |
5.7991 |
| H11 |
3.4033 |
3.8691 |
3.3928 |
2.1558 |
1.0873 |
2.1448 |
4.5774 |
4.9572 |
4.2975 |
2.4909 |
| 2.4687 |
4.6709 |
5.3830 |
| H12 |
2.1568 |
3.4000 |
3.8700 |
3.4069 |
2.1544 |
1.0881 |
2.6642 |
4.3000 |
4.9572 |
4.3042 |
2.4687 |
| 2.4189 |
3.6075 |
| H13 |
2.0364 |
3.2761 |
4.4424 |
4.7292 |
3.9663 |
2.5909 |
1.0123 |
3.6075 |
5.3830 |
5.7991 |
4.6709 |
2.4189 |
| 1.6658 |
| H14 |
2.0364 |
2.5909 |
3.9663 |
4.7292 |
4.4424 |
3.2761 |
1.0123 |
2.4189 |
4.6709 |
5.7991 |
5.3830 |
3.6075 |
1.6658 |
|
Maximum atom distance is 5.7991Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.368 |
|
C1 |
C6 |
C5 |
120.368 |
|
C2 |
C1 |
C6 |
118.871 |
|
C2 |
C1 |
N7 |
120.515 |
|
C2 |
C3 |
C4 |
120.710 |
|
C3 |
C4 |
C5 |
118.969 |
|
C4 |
C5 |
C6 |
120.710 |
|
C6 |
C1 |
N7 |
120.515 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.563 |
|
C1 |
C6 |
H12 |
119.563 |
|
C1 |
N7 |
H13 |
113.927 |
|
C1 |
N7 |
H14 |
113.927 |
|
C2 |
C3 |
H9 |
119.233 |
|
C3 |
C2 |
H8 |
120.069 |
|
C3 |
C4 |
H10 |
120.515 |
|
C4 |
C3 |
H9 |
120.057 |
|
C4 |
C5 |
H11 |
120.057 |
|
C5 |
C4 |
H10 |
120.515 |
|
C5 |
C6 |
H12 |
120.069 |
|
C6 |
C5 |
H11 |
119.233 |
|
H13 |
N7 |
H14 |
110.731 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.