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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

MP3=FULL/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1153   1.1153 0.0000 0.0000
H2 0.0000 0.0000 2.1140   2.1140 0.0000 0.0000
C3 0.0000 1.1175 0.3306   0.3306 1.1175 0.0000
C4 0.0000 -1.1175 0.3306   0.3306 -1.1175 0.0000
C5 0.0000 0.7108 -0.9785   -0.9785 0.7108 0.0000
C6 0.0000 -0.7108 -0.9785   -0.9785 -0.7108 0.0000
H7 0.0000 2.0999 0.7625   0.7625 2.0999 0.0000
H8 0.0000 -2.0999 0.7625   0.7625 -2.0999 0.0000
H9 0.0000 1.3570 -1.8359   -1.8359 1.3570 0.0000
H10 0.0000 -1.3570 -1.8359   -1.8359 -1.3570 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9987 1.3655 1.3655 2.2111 2.2111 2.1293 2.1293 3.2483 3.2483
H2 0.9987 2.1046 2.1046 3.1731 3.1731 2.4972 2.4972 4.1765 4.1765
C3 1.3655 2.1046 2.2350 1.3708 2.2486 1.0731 3.2463 2.1797 3.2889
C4 1.3655 2.1046 2.2350 2.2486 1.3708 3.2463 1.0731 3.2889 2.1797
C5 2.2111 3.1731 1.3708 2.2486 1.4215 2.2273 3.3062 1.0737 2.2385
C6 2.2111 3.1731 2.2486 1.3708 1.4215 3.3062 2.2273 2.2385 1.0737
H7 2.1293 2.4972 1.0731 3.2463 2.2273 3.3062 4.1998 2.7026 4.3246
H8 2.1293 2.4972 3.2463 1.0731 3.3062 2.2273 4.1998 4.3246 2.7026
H9 3.2483 4.1765 2.1797 3.2889 1.0737 2.2385 2.7026 4.3246 2.7140
H10 3.2483 4.1765 3.2889 2.1797 2.2385 1.0737 4.3246 2.7026 2.7140
Maximum atom distance is 4.3246Å 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 107.816 N1 C4 C6 107.816
C3 N1 C4 109.845 C3 C5 C6 107.261
C4 C6 C5 107.261
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 125.077 H2 N1 C4 125.077
C3 C5 H9 125.734 C4 C6 H10 125.734
C5 C3 H7 130.996 C5 C6 H10 127.005
C6 C4 H8 130.996 C6 C5 H9 127.005

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