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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

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0005 0.9347 0.0000   0.0000 -0.0005 0.9347
C2 0.0054 0.2222 1.2065   1.2065 0.0084 0.2222
C3 0.0054 -1.1704 1.2018   1.2017 0.0084 -1.1704
C4 0.0038 -1.8787 0.0000   -0.0000 0.0038 -1.8787
C5 0.0054 -1.1704 -1.2018   -1.2018 0.0024 -1.1704
C6 0.0054 0.2222 -1.2065   -1.2065 0.0024 0.2222
N7 0.0637 2.3367 0.0000   -0.0002 0.0637 2.3367
H8 0.0146 0.7642 2.1500   2.1499 0.0199 0.7642
H9 0.0062 -1.7046 2.1488   2.1487 0.0115 -1.7046
H10 0.0030 -2.9646 0.0000   -0.0000 0.0030 -2.9646
H11 0.0062 -1.7046 -2.1488   -2.1488 0.0009 -1.7046
H12 0.0146 0.7642 -2.1500   -2.1500 0.0093 0.7642
H13 -0.3201 2.7653 -0.8329   -0.8321 -0.3222 2.7653
H14 -0.3201 2.7653 0.8329   0.8337 -0.3180 2.7653
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.4012 2.4239 2.8133 2.4239 1.4012 1.4035 2.1568 3.4033 3.8992 3.4033 2.1568 2.0364 2.0364
C2 1.4012 1.3925 2.4226 2.7819 2.4130 2.4352 1.0881 2.1448 3.4075 3.8691 3.4000 3.2761 2.5909
C3 2.4239 1.3925 1.3950 2.4035 2.7819 3.7077 2.1544 1.0873 2.1595 3.3928 3.8700 4.4424 3.9663
C4 2.8133 2.4226 1.3950 1.3950 2.4226 4.2158 3.4069 2.1558 1.0859 2.1558 3.4069 4.7292 4.7292
C5 2.4239 2.7819 2.4035 1.3950 1.3925 3.7077 3.8700 3.3928 2.1595 1.0873 2.1544 3.9663 4.4424
C6 1.4012 2.4130 2.7819 2.4226 1.3925 2.4352 3.4000 3.8691 3.4075 2.1448 1.0881 2.5909 3.2761
N7 1.4035 2.4352 3.7077 4.2158 3.7077 2.4352 2.6642 4.5774 5.3016 4.5774 2.6642 1.0123 1.0123
H8 2.1568 1.0881 2.1544 3.4069 3.8700 3.4000 2.6642 2.4687 4.3042 4.9572 4.3000 3.6075 2.4189
H9 3.4033 2.1448 1.0873 2.1558 3.3928 3.8691 4.5774 2.4687 2.4909 4.2975 4.9572 5.3830 4.6709
H10 3.8992 3.4075 2.1595 1.0859 2.1595 3.4075 5.3016 4.3042 2.4909 2.4909 4.3042 5.7991 5.7991
H11 3.4033 3.8691 3.3928 2.1558 1.0873 2.1448 4.5774 4.9572 4.2975 2.4909 2.4687 4.6709 5.3830
H12 2.1568 3.4000 3.8700 3.4069 2.1544 1.0881 2.6642 4.3000 4.9572 4.3042 2.4687 2.4189 3.6075
H13 2.0364 3.2761 4.4424 4.7292 3.9663 2.5909 1.0123 3.6075 5.3830 5.7991 4.6709 2.4189 1.6658
H14 2.0364 2.5909 3.9663 4.7292 4.4424 3.2761 1.0123 2.4189 4.6709 5.7991 5.3830 3.6075 1.6658
Maximum atom distance is 5.7991Å 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 120.368 C1 C6 C5 120.368
C2 C1 C6 118.871 C2 C1 N7 120.515
C2 C3 C4 120.710 C3 C4 C5 118.969
C4 C5 C6 120.710 C6 C1 N7 120.515
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.563 C1 C6 H12 119.563
C1 N7 H13 113.927 C1 N7 H14 113.927
C2 C3 H9 119.233 C3 C2 H8 120.069
C3 C4 H10 120.515 C4 C3 H9 120.057
C4 C5 H11 120.057 C5 C4 H10 120.515
C5 C6 H12 120.069 C6 C5 H11 119.233
H13 N7 H14 110.731

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