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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/CEP-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9149 |
|
0.9149 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2213 |
0.1952 |
|
0.1952 |
1.2213 |
0.0000 |
C3 |
0.0000 |
1.2133 |
-1.2116 |
|
-1.2116 |
1.2133 |
0.0000 |
C4 |
0.0000 |
0.0000 |
-1.9304 |
|
-1.9304 |
0.0000 |
0.0000 |
C5 |
0.0000 |
-1.2133 |
-1.2116 |
|
-1.2116 |
-1.2133 |
0.0000 |
C6 |
0.0000 |
-1.2213 |
0.1952 |
|
0.1952 |
-1.2213 |
0.0000 |
N7 |
0.0000 |
0.0000 |
2.3146 |
|
2.3146 |
0.0000 |
0.0000 |
H8 |
0.0000 |
2.1576 |
0.7294 |
|
0.7294 |
2.1576 |
0.0000 |
H9 |
0.0000 |
2.1519 |
-1.7415 |
|
-1.7415 |
2.1519 |
0.0000 |
H10 |
0.0000 |
0.0000 |
-3.0066 |
|
-3.0066 |
0.0000 |
0.0000 |
H11 |
0.0000 |
-2.1519 |
-1.7415 |
|
-1.7415 |
-2.1519 |
0.0000 |
H12 |
0.0000 |
-2.1576 |
0.7294 |
|
0.7294 |
-2.1576 |
0.0000 |
H13 |
0.0000 |
-0.8534 |
2.8255 |
|
2.8255 |
-0.8534 |
0.0000 |
H14 |
0.0000 |
0.8534 |
2.8255 |
|
2.8255 |
0.8534 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4175 |
2.4482 |
2.8453 |
2.4482 |
1.4175 |
1.3997 |
2.1655 |
3.4186 |
3.9214 |
3.4186 |
2.1655 |
2.0926 |
2.0926 |
C2 |
1.4175 |
|
1.4069 |
2.4516 |
2.8118 |
2.4426 |
2.4460 |
1.0779 |
2.1487 |
3.4268 |
3.8897 |
3.4208 |
3.3500 |
2.6559 |
C3 |
2.4482 |
1.4069 |
|
1.4102 |
2.4265 |
2.8118 |
3.7291 |
2.1585 |
1.0779 |
2.1665 |
3.4066 |
3.8897 |
4.5353 |
4.0531 |
C4 |
2.8453 |
2.4516 |
1.4102 |
|
1.4102 |
2.4516 |
4.2450 |
3.4249 |
2.1602 |
1.0761 |
2.1602 |
3.4249 |
4.8319 |
4.8319 |
C5 |
2.4482 |
2.8118 |
2.4265 |
1.4102 |
|
1.4069 |
3.7291 |
3.8897 |
3.4066 |
2.1665 |
1.0779 |
2.1585 |
4.0531 |
4.5353 |
C6 |
1.4175 |
2.4426 |
2.8118 |
2.4516 |
1.4069 |
| 2.4460 |
3.4208 |
3.8897 |
3.4268 |
2.1487 |
1.0779 |
2.6559 |
3.3500 |
N7 |
1.3997 |
2.4460 |
3.7291 |
4.2450 |
3.7291 |
2.4460 |
| 2.6773 |
4.5915 |
5.3211 |
4.5915 |
2.6773 |
0.9946 |
0.9946 |
H8 |
2.1655 |
1.0779 |
2.1585 |
3.4249 |
3.8897 |
3.4208 |
2.6773 |
| 2.4709 |
4.3142 |
4.9676 |
4.3151 |
3.6687 |
2.4688 |
H9 |
3.4186 |
2.1487 |
1.0779 |
2.1602 |
3.4066 |
3.8897 |
4.5915 |
2.4709 |
| 2.4962 |
4.3038 |
4.9676 |
5.4671 |
4.7480 |
H10 |
3.9214 |
3.4268 |
2.1665 |
1.0761 |
2.1665 |
3.4268 |
5.3211 |
4.3142 |
2.4962 |
| 2.4962 |
4.3142 |
5.8942 |
5.8942 |
H11 |
3.4186 |
3.8897 |
3.4066 |
2.1602 |
1.0779 |
2.1487 |
4.5915 |
4.9676 |
4.3038 |
2.4962 |
| 2.4709 |
4.7480 |
5.4671 |
H12 |
2.1655 |
3.4208 |
3.8897 |
3.4249 |
2.1585 |
1.0779 |
2.6773 |
4.3151 |
4.9676 |
4.3142 |
2.4709 |
| 2.4688 |
3.6687 |
H13 |
2.0926 |
3.3500 |
4.5353 |
4.8319 |
4.0531 |
2.6559 |
0.9946 |
3.6687 |
5.4671 |
5.8942 |
4.7480 |
2.4688 |
| 1.7067 |
H14 |
2.0926 |
2.6559 |
4.0531 |
4.8319 |
4.5353 |
3.3500 |
0.9946 |
2.4688 |
4.7480 |
5.8942 |
5.4671 |
3.6687 |
1.7067 |
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Maximum atom distance is 5.8942Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.180 |
|
C1 |
C6 |
C5 |
120.180 |
C2 |
C1 |
C6 |
118.985 |
|
C2 |
C1 |
N7 |
120.508 |
C2 |
C3 |
C4 |
120.974 |
|
C3 |
C4 |
C5 |
118.708 |
C4 |
C5 |
C6 |
120.974 |
|
C6 |
C1 |
N7 |
120.508 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
119.788 |
|
C1 |
C6 |
H12 |
119.788 |
C1 |
N7 |
H13 |
120.911 |
|
C1 |
N7 |
H14 |
120.911 |
C2 |
C3 |
H9 |
119.119 |
|
C3 |
C2 |
H8 |
120.032 |
C3 |
C4 |
H10 |
120.646 |
|
C4 |
C3 |
H9 |
119.907 |
C4 |
C5 |
H11 |
119.907 |
|
C5 |
C4 |
H10 |
120.646 |
C5 |
C6 |
H12 |
120.032 |
|
C6 |
C5 |
H11 |
119.119 |
H13 |
N7 |
H14 |
118.178 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.