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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0010 |
0.9265 |
0.0000 |
|
0.9265 |
0.0000 |
0.0027 |
| C2 |
0.0065 |
0.2190 |
1.1952 |
|
0.2189 |
1.1952 |
0.0069 |
| C3 |
0.0065 |
-1.1610 |
1.1894 |
|
-1.1610 |
1.1894 |
0.0044 |
| C4 |
0.0066 |
-1.8650 |
0.0000 |
|
-1.8651 |
0.0000 |
0.0033 |
| C5 |
0.0065 |
-1.1610 |
-1.1894 |
|
-1.1610 |
-1.1894 |
0.0044 |
| C6 |
0.0065 |
0.2190 |
-1.1952 |
|
0.2189 |
-1.1952 |
0.0069 |
| N7 |
0.0538 |
2.3218 |
0.0000 |
|
2.3217 |
0.0000 |
0.0580 |
| H8 |
0.0136 |
0.7522 |
2.1288 |
|
0.7522 |
2.1288 |
0.0150 |
| H9 |
0.0081 |
-1.6891 |
2.1253 |
|
-1.6891 |
2.1253 |
0.0051 |
| H10 |
0.0069 |
-2.9384 |
0.0000 |
|
-2.9384 |
0.0000 |
0.0017 |
| H11 |
0.0081 |
-1.6891 |
-2.1253 |
|
-1.6891 |
-2.1253 |
0.0051 |
| H12 |
0.0136 |
0.7522 |
-2.1288 |
|
0.7522 |
-2.1288 |
0.0150 |
| H13 |
-0.3148 |
2.7476 |
-0.8203 |
|
2.7481 |
-0.8203 |
-0.3098 |
| H14 |
-0.3148 |
2.7476 |
0.8203 |
|
2.7481 |
0.8203 |
-0.3098 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3889 |
2.4026 |
2.7916 |
2.4026 |
1.3889 |
1.3963 |
2.1360 |
3.3703 |
3.8649 |
3.3703 |
2.1360 |
2.0221 |
2.0221 |
| C2 |
1.3889 |
|
1.3800 |
2.4024 |
2.7551 |
2.3904 |
2.4192 |
1.0752 |
2.1227 |
3.3760 |
3.8297 |
3.3665 |
3.2495 |
2.5764 |
| C3 |
2.4026 |
1.3800 |
|
1.3821 |
2.3787 |
2.7551 |
3.6806 |
2.1315 |
1.0747 |
2.1386 |
3.3565 |
3.8303 |
4.4067 |
3.9391 |
| C4 |
2.7916 |
2.4024 |
1.3821 |
|
1.3821 |
2.4024 |
4.1871 |
3.3737 |
2.1326 |
1.0734 |
2.1326 |
3.3737 |
4.6960 |
4.6960 |
| C5 |
2.4026 |
2.7551 |
2.3787 |
1.3821 |
|
1.3800 |
3.6806 |
3.8303 |
3.3565 |
2.1386 |
1.0747 |
2.1315 |
3.9391 |
4.4067 |
| C6 |
1.3889 |
2.3904 |
2.7551 |
2.4024 |
1.3800 |
| 2.4192 |
3.3665 |
3.8297 |
3.3760 |
2.1227 |
1.0752 |
2.5764 |
3.2495 |
| N7 |
1.3963 |
2.4192 |
3.6806 |
4.1871 |
3.6806 |
2.4192 |
| 2.6452 |
4.5395 |
5.2604 |
4.5395 |
2.6452 |
0.9950 |
0.9950 |
| H8 |
2.1360 |
1.0752 |
2.1315 |
3.3737 |
3.8303 |
3.3665 |
2.6452 |
| 2.4414 |
4.2606 |
4.9049 |
4.2577 |
3.5759 |
2.4086 |
| H9 |
3.3703 |
2.1227 |
1.0747 |
2.1326 |
3.3565 |
3.8297 |
4.5395 |
2.4414 |
| 2.4653 |
4.2507 |
4.9049 |
5.3353 |
4.6359 |
| H10 |
3.8649 |
3.3760 |
2.1386 |
1.0734 |
2.1386 |
3.3760 |
5.2604 |
4.2606 |
2.4653 |
| 2.4653 |
4.2606 |
5.7539 |
5.7539 |
| H11 |
3.3703 |
3.8297 |
3.3565 |
2.1326 |
1.0747 |
2.1227 |
4.5395 |
4.9049 |
4.2507 |
2.4653 |
| 2.4414 |
4.6359 |
5.3353 |
| H12 |
2.1360 |
3.3665 |
3.8303 |
3.3737 |
2.1315 |
1.0752 |
2.6452 |
4.2577 |
4.9049 |
4.2606 |
2.4414 |
| 2.4086 |
3.5759 |
| H13 |
2.0221 |
3.2495 |
4.4067 |
4.6960 |
3.9391 |
2.5764 |
0.9950 |
3.5759 |
5.3353 |
5.7539 |
4.6359 |
2.4086 |
| 1.6407 |
| H14 |
2.0221 |
2.5764 |
3.9391 |
4.6960 |
4.4067 |
3.2495 |
0.9950 |
2.4086 |
4.6359 |
5.7539 |
5.3353 |
3.5759 |
1.6407 |
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Maximum atom distance is 5.7539Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.384 |
|
C1 |
C6 |
C5 |
120.384 |
|
C2 |
C1 |
C6 |
118.746 |
|
C2 |
C1 |
N7 |
120.591 |
|
C2 |
C3 |
C4 |
120.865 |
|
C3 |
C4 |
C5 |
118.753 |
|
C4 |
C5 |
C6 |
120.865 |
|
C6 |
C1 |
N7 |
120.591 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.641 |
|
C1 |
C6 |
H12 |
119.641 |
|
C1 |
N7 |
H13 |
114.430 |
|
C1 |
N7 |
H14 |
114.430 |
|
C2 |
C3 |
H9 |
119.193 |
|
C3 |
C2 |
H8 |
119.974 |
|
C3 |
C4 |
H10 |
120.624 |
|
C4 |
C3 |
H9 |
119.942 |
|
C4 |
C5 |
H11 |
119.942 |
|
C5 |
C4 |
H10 |
120.624 |
|
C5 |
C6 |
H12 |
119.974 |
|
C6 |
C5 |
H11 |
119.193 |
|
H13 |
N7 |
H14 |
111.061 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.