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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
Maximum atom distance is 5.8262Å 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 120.689 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

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