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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

TPSSh/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1196   1.1196 0.0000 0.0000
H2 0.0000 0.0000 2.1251   2.1251 0.0000 0.0000
C3 0.0000 1.1240 0.3313   0.3313 1.1240 0.0000
C4 0.0000 -1.1240 0.3313   0.3313 -1.1240 0.0000
C5 0.0000 0.7116 -0.9822   -0.9822 0.7116 0.0000
C6 0.0000 -0.7116 -0.9822   -0.9822 -0.7116 0.0000
H7 0.0000 2.1089 0.7709   0.7709 2.1089 0.0000
H8 0.0000 -2.1089 0.7709   0.7709 -2.1089 0.0000
H9 0.0000 1.3589 -1.8463   -1.8463 1.3589 0.0000
H10 0.0000 -1.3589 -1.8463   -1.8463 -1.3589 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0055 1.3729 1.3729 2.2190 2.2190 2.1375 2.1375 3.2624 3.2624
H2 1.0055 2.1169 2.1169 3.1877 3.1877 2.5062 2.5062 4.1975 4.1975
C3 1.3729 2.1169 2.2481 1.3767 2.2572 1.0785 3.2627 2.1902 3.3026
C4 1.3729 2.1169 2.2481 2.2572 1.3767 3.2627 1.0785 3.3026 2.1902
C5 2.2190 3.1877 1.3767 2.2572 1.4232 2.2418 3.3209 1.0797 2.2436
C6 2.2190 3.1877 2.2572 1.3767 1.4232 3.3209 2.2418 2.2436 1.0797
H7 2.1375 2.5062 1.0785 3.2627 2.2418 3.3209 4.2178 2.7226 4.3446
H8 2.1375 2.5062 3.2627 1.0785 3.3209 2.2418 4.2178 4.3446 2.7226
H9 3.2624 4.1975 2.1902 3.3026 1.0797 2.2436 2.7226 4.3446 2.7178
H10 3.2624 4.1975 3.3026 2.1902 2.2436 1.0797 4.3446 2.7226 2.7178
Maximum atom distance is 4.3446Å 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 107.612 N1 C4 C6 107.612
C3 N1 C4 109.913 C3 C5 C6 107.431
C4 C6 C5 107.431
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 120.900 N1 C4 H8 120.900
H2 N1 C3 125.043 H2 N1 C4 125.043
C3 C5 H9 125.733 C4 C6 H10 125.733
C5 C3 H7 131.488 C5 C6 H10 126.836
C6 C4 H8 131.488 C6 C5 H9 126.836

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