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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
HF/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9340 |
|
0.9340 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.1966 |
0.2164 |
|
0.2164 |
1.1966 |
0.0000 |
C3 |
0.0000 |
1.1903 |
-1.1639 |
|
-1.1639 |
1.1903 |
0.0000 |
C4 |
0.0000 |
0.0000 |
-1.8705 |
|
-1.8705 |
0.0000 |
0.0000 |
C5 |
0.0000 |
-1.1903 |
-1.1639 |
|
-1.1639 |
-1.1903 |
0.0000 |
C6 |
0.0000 |
-1.1966 |
0.2164 |
|
0.2164 |
-1.1966 |
0.0000 |
N7 |
0.0000 |
0.0000 |
2.3104 |
|
2.3104 |
0.0000 |
0.0000 |
H8 |
0.0000 |
2.1286 |
0.7475 |
|
0.7475 |
2.1286 |
0.0000 |
H9 |
0.0000 |
2.1250 |
-1.6902 |
|
-1.6902 |
2.1250 |
0.0000 |
H10 |
0.0000 |
0.0000 |
-2.9416 |
|
-2.9416 |
0.0000 |
0.0000 |
H11 |
0.0000 |
-2.1250 |
-1.6902 |
|
-1.6902 |
-2.1250 |
0.0000 |
H12 |
0.0000 |
-2.1286 |
0.7475 |
|
0.7475 |
-2.1286 |
0.0000 |
H13 |
0.0000 |
-0.8530 |
2.8218 |
|
2.8218 |
-0.8530 |
0.0000 |
H14 |
0.0000 |
0.8530 |
2.8218 |
|
2.8218 |
0.8530 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3953 |
2.4121 |
2.8045 |
2.4121 |
1.3953 |
1.3764 |
2.1368 |
3.3767 |
3.8756 |
3.3767 |
2.1368 |
2.0716 |
2.0716 |
C2 |
1.3953 |
|
1.3804 |
2.4056 |
2.7573 |
2.3932 |
2.4118 |
1.0727 |
2.1206 |
3.3771 |
3.8299 |
3.3673 |
3.3150 |
2.6280 |
C3 |
2.4121 |
1.3804 |
|
1.3842 |
2.3805 |
2.7573 |
3.6726 |
2.1293 |
1.0727 |
2.1394 |
3.3568 |
3.8299 |
4.4790 |
4.0000 |
C4 |
2.8045 |
2.4056 |
1.3842 |
|
1.3842 |
2.4056 |
4.1809 |
3.3741 |
2.1326 |
1.0711 |
2.1326 |
3.3741 |
4.7692 |
4.7692 |
C5 |
2.4121 |
2.7573 |
2.3805 |
1.3842 |
|
1.3804 |
3.6726 |
3.8299 |
3.3568 |
2.1394 |
1.0727 |
2.1293 |
4.0000 |
4.4790 |
C6 |
1.3953 |
2.3932 |
2.7573 |
2.4056 |
1.3804 |
| 2.4118 |
3.3673 |
3.8299 |
3.3771 |
2.1206 |
1.0727 |
2.6280 |
3.3150 |
N7 |
1.3764 |
2.4118 |
3.6726 |
4.1809 |
3.6726 |
2.4118 |
| 2.6408 |
4.5299 |
5.2521 |
4.5299 |
2.6408 |
0.9946 |
0.9946 |
H8 |
2.1368 |
1.0727 |
2.1293 |
3.3741 |
3.8299 |
3.3673 |
2.6408 |
| 2.4376 |
4.2591 |
4.9026 |
4.2572 |
3.6322 |
2.4352 |
H9 |
3.3767 |
2.1206 |
1.0727 |
2.1326 |
3.3568 |
3.8299 |
4.5299 |
2.4376 |
| 2.4661 |
4.2500 |
4.9026 |
5.4062 |
4.6878 |
H10 |
3.8756 |
3.3771 |
2.1394 |
1.0711 |
2.1394 |
3.3771 |
5.2521 |
4.2591 |
2.4661 |
| 2.4661 |
4.2591 |
5.8262 |
5.8262 |
H11 |
3.3767 |
3.8299 |
3.3568 |
2.1326 |
1.0727 |
2.1206 |
4.5299 |
4.9026 |
4.2500 |
2.4661 |
| 2.4376 |
4.6878 |
5.4062 |
H12 |
2.1368 |
3.3673 |
3.8299 |
3.3741 |
2.1293 |
1.0727 |
2.6408 |
4.2572 |
4.9026 |
4.2591 |
2.4376 |
| 2.4352 |
3.6322 |
H13 |
2.0716 |
3.3150 |
4.4790 |
4.7692 |
4.0000 |
2.6280 |
0.9946 |
3.6322 |
5.4062 |
5.8262 |
4.6878 |
2.4352 |
| 1.7061 |
H14 |
2.0716 |
2.6280 |
4.0000 |
4.7692 |
4.4790 |
3.3150 |
0.9946 |
2.4352 |
4.6878 |
5.8262 |
5.4062 |
3.6322 |
1.7061 |
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Maximum atom distance is 5.8262Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.689 |
|
C1 |
C6 |
C5 |
120.689 |
C2 |
C1 |
C6 |
118.098 |
|
C2 |
C1 |
N7 |
120.951 |
C2 |
C3 |
C4 |
120.957 |
|
C3 |
C4 |
C5 |
118.610 |
C4 |
C5 |
C6 |
120.957 |
|
C6 |
C1 |
N7 |
120.951 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
119.375 |
|
C1 |
C6 |
H12 |
119.375 |
C1 |
N7 |
H13 |
120.942 |
|
C1 |
N7 |
H14 |
120.942 |
C2 |
C3 |
H9 |
119.117 |
|
C3 |
C2 |
H8 |
119.936 |
C3 |
C4 |
H10 |
120.695 |
|
C4 |
C3 |
H9 |
119.926 |
C4 |
C5 |
H11 |
119.926 |
|
C5 |
C4 |
H10 |
120.695 |
C5 |
C6 |
H12 |
119.936 |
|
C6 |
C5 |
H11 |
119.117 |
H13 |
N7 |
H14 |
118.116 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.