return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0022 0.9383 0.0000   -0.0000 0.0022 0.9383
C2 0.0027 0.2214 1.2086   1.2086 0.0061 0.2214
C3 0.0027 -1.1710 1.2024   1.2024 0.0061 -1.1710
C4 0.0034 -1.8814 0.0000   -0.0000 0.0034 -1.8814
C5 0.0027 -1.1710 -1.2024   -1.2024 -0.0007 -1.1710
C6 0.0027 0.2214 -1.2086   -1.2086 -0.0007 0.2214
N7 0.0648 2.3349 0.0000   -0.0002 0.0648 2.3349
H8 0.0070 0.7631 2.1519   2.1518 0.0130 0.7631
H9 0.0014 -1.7054 2.1489   2.1489 0.0075 -1.7054
H10 0.0029 -2.9668 0.0000   -0.0000 0.0029 -2.9668
H11 0.0014 -1.7054 -2.1489   -2.1489 -0.0047 -1.7054
H12 0.0070 0.7631 -2.1519   -2.1519 0.0009 0.7631
H13 -0.2859 2.7806 -0.8366   -0.8358 -0.2882 2.7806
H14 -0.2859 2.7806 0.8366   0.8374 -0.2835 2.7806
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.4052 2.4280 2.8198 2.4280 1.4052 1.3979 2.1590 3.4069 3.9051 3.4069 2.1590 2.0437 2.0437
C2 1.4052 1.3925 2.4255 2.7843 2.4172 2.4354 1.0877 2.1441 3.4096 3.8711 3.4038 3.2887 2.6021
C3 2.4280 1.3925 1.3966 2.4048 2.7843 3.7069 2.1546 1.0869 2.1611 3.3937 3.8719 4.4561 3.9791
C4 2.8198 2.4255 1.3966 1.3966 2.4255 4.2168 3.4094 2.1561 1.0853 2.1561 3.4094 4.7454 4.7454
C5 2.4280 2.7843 2.4048 1.3966 1.3925 3.7069 3.8719 3.3937 2.1611 1.0869 2.1546 3.9791 4.4561
C6 1.4052 2.4172 2.7843 2.4255 1.3925 2.4354 3.4038 3.8711 3.4096 2.1441 1.0877 2.6021 3.2887
N7 1.3979 2.4354 3.7069 4.2168 3.7069 2.4354 2.6654 4.5766 5.3020 4.5766 2.6654 1.0107 1.0107
H8 2.1590 1.0877 2.1546 3.4094 3.8719 3.4038 2.6654 2.4685 4.3061 4.9588 4.3037 3.6176 2.4262
H9 3.4069 2.1441 1.0869 2.1561 3.3937 3.8711 4.5766 2.4685 2.4917 4.2978 4.9588 5.3963 4.6829
H10 3.9051 3.4096 2.1611 1.0853 2.1611 3.4096 5.3020 4.3061 2.4917 2.4917 4.3061 5.8151 5.8151
H11 3.4069 3.8711 3.3937 2.1561 1.0869 2.1441 4.5766 4.9588 4.2978 2.4917 2.4685 4.6829 5.3963
H12 2.1590 3.4038 3.8719 3.4094 2.1546 1.0877 2.6654 4.3037 4.9588 4.3061 2.4685 2.4262 3.6176
H13 2.0437 3.2887 4.4561 4.7454 3.9791 2.6021 1.0107 3.6176 5.3963 5.8151 4.6829 2.4262 1.6732
H14 2.0437 2.6021 3.9791 4.7454 4.4561 3.2887 1.0107 2.4262 4.6829 5.8151 5.3963 3.6176 1.6732
Maximum atom distance is 5.8151Å between atoms H10 and H13.
picture of aniline
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.454 C1 C6 C5 120.454
C2 C1 C6 118.659 C2 C1 N7 120.634
C2 C3 C4 120.744 C3 C4 C5 118.946
C4 C5 C6 120.744 C6 C1 N7 120.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.466 C1 C6 H12 119.466
C1 N7 H13 114.456 C1 N7 H14 114.456
C2 C3 H9 119.231 C3 C2 H8 120.080
C3 C4 H10 120.527 C4 C3 H9 120.025
C4 C5 H11 120.025 C5 C4 H10 120.527
C5 C6 H12 120.080 C6 C5 H11 119.231
H13 N7 H14 110.847

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.