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Geometry for C4H5N (Pyrrole) 1A1 C2V

1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N

PBE1PBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1159   1.1159 0.0000 0.0000
H2 0.0000 0.0000 2.1197   2.1197 0.0000 0.0000
C3 0.0000 1.1187 0.3314   0.3314 1.1187 0.0000
C4 0.0000 -1.1187 0.3314   0.3314 -1.1187 0.0000
C5 0.0000 0.7094 -0.9796   -0.9796 0.7094 0.0000
C6 0.0000 -0.7094 -0.9796   -0.9796 -0.7094 0.0000
H7 0.0000 2.1067 0.7666   0.7666 2.1067 0.0000
H8 0.0000 -2.1067 0.7666   0.7666 -2.1067 0.0000
H9 0.0000 1.3588 -1.8433   -1.8433 1.3588 0.0000
H10 0.0000 -1.3588 -1.8433   -1.8433 -1.3588 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0038 1.3663 1.3663 2.2123 2.2123 2.1355 2.1355 3.2563 3.2563
H2 1.0038 2.1094 2.1094 3.1794 3.1794 2.5038 2.5038 4.1895 4.1895
C3 1.3663 2.1094 2.2374 1.3734 2.2496 1.0796 3.2546 2.1880 3.2966
C4 1.3663 2.1094 2.2374 2.2496 1.3734 3.2546 1.0796 3.2966 2.1880
C5 2.2123 3.1794 1.3734 2.2496 1.4188 2.2364 3.3135 1.0806 2.2413
C6 2.2123 3.1794 2.2496 1.3734 1.4188 3.3135 2.2364 2.2413 1.0806
H7 2.1355 2.5038 1.0796 3.2546 2.2364 3.3135 4.2134 2.7150 4.3383
H8 2.1355 2.5038 3.2546 1.0796 3.3135 2.2364 4.2134 4.3383 2.7150
H9 3.2563 4.1895 2.1880 3.2966 1.0806 2.2413 2.7150 4.3383 2.7175
H10 3.2563 4.1895 3.2966 2.1880 2.2413 1.0806 4.3383 2.7150 2.7175
Maximum atom distance is 4.3383Å between atoms H7 and H10.
picture of Pyrrole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 107.704 N1 C4 C6 107.704
C3 N1 C4 109.917 C3 C5 C6 107.337
C4 C6 C5 107.337
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.188 N1 C4 H8 121.188
H2 N1 C3 125.041 H2 N1 C4 125.041
C3 C5 H9 125.728 C4 C6 H10 125.728
C5 C3 H7 131.108 C5 C6 H10 126.935
C6 C4 H8 131.108 C6 C5 H9 126.935

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