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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0019 |
0.9380 |
0.0000 |
|
-0.0000 |
0.0019 |
0.9380 |
| C2 |
0.0048 |
0.2221 |
1.2088 |
|
1.2087 |
0.0066 |
0.2221 |
| C3 |
0.0048 |
-1.1723 |
1.2036 |
|
1.2036 |
0.0066 |
-1.1723 |
| C4 |
0.0033 |
-1.8823 |
0.0000 |
|
-0.0000 |
0.0033 |
-1.8823 |
| C5 |
0.0048 |
-1.1723 |
-1.2036 |
|
-1.2036 |
0.0030 |
-1.1723 |
| C6 |
0.0048 |
0.2221 |
-1.2088 |
|
-1.2088 |
0.0030 |
0.2221 |
| N7 |
0.0630 |
2.3391 |
0.0000 |
|
-0.0001 |
0.0630 |
2.3391 |
| H8 |
0.0125 |
0.7634 |
2.1517 |
|
2.1517 |
0.0156 |
0.7634 |
| H9 |
0.0042 |
-1.7058 |
2.1501 |
|
2.1501 |
0.0074 |
-1.7058 |
| H10 |
0.0017 |
-2.9674 |
0.0000 |
|
-0.0000 |
0.0017 |
-2.9674 |
| H11 |
0.0042 |
-1.7058 |
-2.1501 |
|
-2.1501 |
0.0011 |
-1.7058 |
| H12 |
0.0125 |
0.7634 |
-2.1517 |
|
-2.1518 |
0.0093 |
0.7634 |
| H13 |
-0.3113 |
2.7733 |
-0.8341 |
|
-0.8337 |
-0.3126 |
2.7733 |
| H14 |
-0.3113 |
2.7733 |
0.8341 |
|
0.8346 |
-0.3101 |
2.7733 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4048 |
2.4294 |
2.8203 |
2.4294 |
1.4048 |
1.4024 |
2.1588 |
3.4077 |
3.9054 |
3.4077 |
2.1588 |
2.0402 |
2.0402 |
| C2 |
1.4048 |
|
1.3944 |
2.4268 |
2.7864 |
2.4175 |
2.4384 |
1.0873 |
2.1454 |
3.4108 |
3.8728 |
3.4038 |
3.2836 |
2.5979 |
| C3 |
2.4294 |
1.3944 |
|
1.3974 |
2.4072 |
2.7864 |
3.7124 |
2.1555 |
1.0864 |
2.1612 |
3.3958 |
3.8737 |
4.4520 |
3.9755 |
| C4 |
2.8203 |
2.4268 |
1.3974 |
|
1.3974 |
2.4268 |
4.2217 |
3.4102 |
2.1573 |
1.0851 |
2.1573 |
3.4102 |
4.7402 |
4.7402 |
| C5 |
2.4294 |
2.7864 |
2.4072 |
1.3974 |
|
1.3944 |
3.7124 |
3.8737 |
3.3958 |
2.1612 |
1.0864 |
2.1555 |
3.9755 |
4.4520 |
| C6 |
1.4048 |
2.4175 |
2.7864 |
2.4268 |
1.3944 |
| 2.4384 |
3.4038 |
3.8728 |
3.4108 |
2.1454 |
1.0873 |
2.5979 |
3.2836 |
| N7 |
1.4024 |
2.4384 |
3.7124 |
4.2217 |
3.7124 |
2.4384 |
| 2.6674 |
4.5811 |
5.3068 |
4.5811 |
2.6674 |
1.0122 |
1.0122 |
| H8 |
2.1588 |
1.0873 |
2.1555 |
3.4102 |
3.8737 |
3.4038 |
2.6674 |
| 2.4692 |
4.3068 |
4.9601 |
4.3035 |
3.6139 |
2.4250 |
| H9 |
3.4077 |
2.1454 |
1.0864 |
2.1573 |
3.3958 |
3.8728 |
4.5811 |
2.4692 |
| 2.4929 |
4.3001 |
4.9601 |
5.3914 |
4.6790 |
| H10 |
3.9054 |
3.4108 |
2.1612 |
1.0851 |
2.1612 |
3.4108 |
5.3068 |
4.3068 |
2.4929 |
| 2.4929 |
4.3068 |
5.8094 |
5.8094 |
| H11 |
3.4077 |
3.8728 |
3.3958 |
2.1573 |
1.0864 |
2.1454 |
4.5811 |
4.9601 |
4.3001 |
2.4929 |
| 2.4692 |
4.6790 |
5.3914 |
| H12 |
2.1588 |
3.4038 |
3.8737 |
3.4102 |
2.1555 |
1.0873 |
2.6674 |
4.3035 |
4.9601 |
4.3068 |
2.4692 |
| 2.4250 |
3.6139 |
| H13 |
2.0402 |
3.2836 |
4.4520 |
4.7402 |
3.9755 |
2.5979 |
1.0122 |
3.6139 |
5.3914 |
5.8094 |
4.6790 |
2.4250 |
| 1.6683 |
| H14 |
2.0402 |
2.5979 |
3.9755 |
4.7402 |
4.4520 |
3.2836 |
1.0122 |
2.4250 |
4.6790 |
5.8094 |
5.3914 |
3.6139 |
1.6683 |
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Maximum atom distance is 5.8094Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.425 |
|
C1 |
C6 |
C5 |
120.425 |
|
C2 |
C1 |
C6 |
118.728 |
|
C2 |
C1 |
N7 |
120.598 |
|
C2 |
C3 |
C4 |
120.745 |
|
C3 |
C4 |
C5 |
118.932 |
|
C4 |
C5 |
C6 |
120.745 |
|
C6 |
C1 |
N7 |
120.598 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.507 |
|
C1 |
C6 |
H12 |
119.507 |
|
C1 |
N7 |
H13 |
114.362 |
|
C1 |
N7 |
H14 |
114.362 |
|
C2 |
C3 |
H9 |
119.195 |
|
C3 |
C2 |
H8 |
120.067 |
|
C3 |
C4 |
H10 |
120.534 |
|
C4 |
C3 |
H9 |
120.060 |
|
C4 |
C5 |
H11 |
120.060 |
|
C5 |
C4 |
H10 |
120.534 |
|
C5 |
C6 |
H12 |
120.067 |
|
C6 |
C5 |
H11 |
119.195 |
|
H13 |
N7 |
H14 |
110.994 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.