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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

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1060   1.1060 0.0000 0.0000
H2 0.0000 0.0000 2.0923   2.0923 0.0000 0.0000
C3 0.0000 1.1094 0.3257   0.3257 1.1094 0.0000
C4 0.0000 -1.1094 0.3257   0.3257 -1.1094 0.0000
C5 0.0000 0.7085 -0.9676   -0.9676 0.7085 0.0000
C6 0.0000 -0.7085 -0.9676   -0.9676 -0.7085 0.0000
H7 0.0000 2.0857 0.7537   0.7537 2.0857 0.0000
H8 0.0000 -2.0857 0.7537   0.7537 -2.0857 0.0000
H9 0.0000 1.3516 -1.8197   -1.8197 1.3516 0.0000
H10 0.0000 -1.3516 -1.8197   -1.8197 -1.3516 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9863 1.3563 1.3563 2.1913 2.1913 2.1152 2.1152 3.2228 3.2228
H2 0.9863 2.0861 2.0861 3.1408 3.1408 2.4783 2.4783 4.1389 4.1389
C3 1.3563 2.0861 2.2187 1.3540 2.2310 1.0660 3.2236 2.1590 3.2648
C4 1.3563 2.0861 2.2187 2.2310 1.3540 3.2236 1.0660 3.2648 2.1590
C5 2.1913 3.1408 1.3540 2.2310 1.4171 2.2044 3.2818 1.0675 2.2294
C6 2.1913 3.1408 2.2310 1.3540 1.4171 3.2818 2.2044 2.2294 1.0675
H7 2.1152 2.4783 1.0660 3.2236 2.2044 3.2818 4.1714 2.6760 4.2939
H8 2.1152 2.4783 3.2236 1.0660 3.2818 2.2044 4.1714 4.2939 2.6760
H9 3.2228 4.1389 2.1590 3.2648 1.0675 2.2294 2.6760 4.2939 2.7033
H10 3.2228 4.1389 3.2648 2.1590 2.2294 1.0675 4.2939 2.6760 2.7033
Maximum atom distance is 4.2939Å 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 107.901 N1 C4 C6 107.901
C3 N1 C4 109.759 C3 C5 C6 107.220
C4 C6 C5 107.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.208 N1 C4 H8 121.208
H2 N1 C3 125.120 H2 N1 C4 125.120
C3 C5 H9 125.738 C4 C6 H10 125.738
C5 C3 H7 130.892 C5 C6 H10 127.043
C6 C4 H8 130.892 C6 C5 H9 127.043

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