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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0019 0.9380 0.0000   -0.0000 0.0019 0.9380
C2 0.0048 0.2221 1.2088   1.2087 0.0066 0.2221
C3 0.0048 -1.1723 1.2036   1.2036 0.0066 -1.1723
C4 0.0033 -1.8823 0.0000   -0.0000 0.0033 -1.8823
C5 0.0048 -1.1723 -1.2036   -1.2036 0.0030 -1.1723
C6 0.0048 0.2221 -1.2088   -1.2088 0.0030 0.2221
N7 0.0630 2.3391 0.0000   -0.0001 0.0630 2.3391
H8 0.0125 0.7634 2.1517   2.1517 0.0156 0.7634
H9 0.0042 -1.7058 2.1501   2.1501 0.0074 -1.7058
H10 0.0017 -2.9674 0.0000   -0.0000 0.0017 -2.9674
H11 0.0042 -1.7058 -2.1501   -2.1501 0.0011 -1.7058
H12 0.0125 0.7634 -2.1517   -2.1518 0.0093 0.7634
H13 -0.3113 2.7733 -0.8341   -0.8337 -0.3126 2.7733
H14 -0.3113 2.7733 0.8341   0.8346 -0.3101 2.7733
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.4048 2.4294 2.8203 2.4294 1.4048 1.4024 2.1588 3.4077 3.9054 3.4077 2.1588 2.0402 2.0402
C2 1.4048 1.3944 2.4268 2.7864 2.4175 2.4384 1.0873 2.1454 3.4108 3.8728 3.4038 3.2836 2.5979
C3 2.4294 1.3944 1.3974 2.4072 2.7864 3.7124 2.1555 1.0864 2.1612 3.3958 3.8737 4.4520 3.9755
C4 2.8203 2.4268 1.3974 1.3974 2.4268 4.2217 3.4102 2.1573 1.0851 2.1573 3.4102 4.7402 4.7402
C5 2.4294 2.7864 2.4072 1.3974 1.3944 3.7124 3.8737 3.3958 2.1612 1.0864 2.1555 3.9755 4.4520
C6 1.4048 2.4175 2.7864 2.4268 1.3944 2.4384 3.4038 3.8728 3.4108 2.1454 1.0873 2.5979 3.2836
N7 1.4024 2.4384 3.7124 4.2217 3.7124 2.4384 2.6674 4.5811 5.3068 4.5811 2.6674 1.0122 1.0122
H8 2.1588 1.0873 2.1555 3.4102 3.8737 3.4038 2.6674 2.4692 4.3068 4.9601 4.3035 3.6139 2.4250
H9 3.4077 2.1454 1.0864 2.1573 3.3958 3.8728 4.5811 2.4692 2.4929 4.3001 4.9601 5.3914 4.6790
H10 3.9054 3.4108 2.1612 1.0851 2.1612 3.4108 5.3068 4.3068 2.4929 2.4929 4.3068 5.8094 5.8094
H11 3.4077 3.8728 3.3958 2.1573 1.0864 2.1454 4.5811 4.9601 4.3001 2.4929 2.4692 4.6790 5.3914
H12 2.1588 3.4038 3.8737 3.4102 2.1555 1.0873 2.6674 4.3035 4.9601 4.3068 2.4692 2.4250 3.6139
H13 2.0402 3.2836 4.4520 4.7402 3.9755 2.5979 1.0122 3.6139 5.3914 5.8094 4.6790 2.4250 1.6683
H14 2.0402 2.5979 3.9755 4.7402 4.4520 3.2836 1.0122 2.4250 4.6790 5.8094 5.3914 3.6139 1.6683
Maximum atom distance is 5.8094Å 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 120.425 C1 C6 C5 120.425
C2 C1 C6 118.728 C2 C1 N7 120.598
C2 C3 C4 120.745 C3 C4 C5 118.932
C4 C5 C6 120.745 C6 C1 N7 120.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.507 C1 C6 H12 119.507
C1 N7 H13 114.362 C1 N7 H14 114.362
C2 C3 H9 119.195 C3 C2 H8 120.067
C3 C4 H10 120.534 C4 C3 H9 120.060
C4 C5 H11 120.060 C5 C4 H10 120.534
C5 C6 H12 120.067 C6 C5 H11 119.195
H13 N7 H14 110.994

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