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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
Maximum atom distance is 5.8942Å 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 120.180 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

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