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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/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1203   1.1203 0.0000 0.0000
H2 0.0000 0.0000 2.1251   2.1251 0.0000 0.0000
C3 0.0000 1.1220 0.3304   0.3304 1.1220 0.0000
C4 0.0000 -1.1220 0.3304   0.3304 -1.1220 0.0000
C5 0.0000 0.7131 -0.9809   -0.9809 0.7131 0.0000
C6 0.0000 -0.7131 -0.9809   -0.9809 -0.7131 0.0000
H7 0.0000 2.1088 0.7639   0.7639 2.1088 0.0000
H8 0.0000 -2.1088 0.7639   0.7639 -2.1088 0.0000
H9 0.0000 1.3584 -1.8447   -1.8447 1.3584 0.0000
H10 0.0000 -1.3584 -1.8447   -1.8447 -1.3584 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0048 1.3721 1.3721 2.2189 2.2189 2.1387 2.1387 3.2613 3.2613
H2 1.0048 2.1165 2.1165 3.1868 3.1868 2.5100 2.5100 4.1957 4.1957
C3 1.3721 2.1165 2.2440 1.3736 2.2555 1.0778 3.2598 2.1879 3.2990
C4 1.3721 2.1165 2.2440 2.2555 1.3736 3.2598 1.0778 3.2990 2.1879
C5 2.2189 3.1868 1.3736 2.2555 1.4261 2.2344 3.3177 1.0782 2.2443
C6 2.2189 3.1868 2.2555 1.3736 1.4261 3.3177 2.2344 2.2443 1.0782
H7 2.1387 2.5100 1.0778 3.2598 2.2344 3.3177 4.2177 2.7144 4.3389
H8 2.1387 2.5100 3.2598 1.0778 3.3177 2.2344 4.2177 4.3389 2.7144
H9 3.2613 4.1957 2.1879 3.2990 1.0782 2.2443 2.7144 4.3389 2.7168
H10 3.2613 4.1957 3.2990 2.1879 2.2443 1.0782 4.3389 2.7144 2.7168
Maximum atom distance is 4.3389Å 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 107.823 N1 C4 C6 107.823
C3 N1 C4 109.713 C3 C5 C6 107.320
C4 C6 C5 107.320
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.144 N1 C4 H8 121.144
H2 N1 C3 125.144 H2 N1 C4 125.144
C3 C5 H9 125.917 C4 C6 H10 125.917
C5 C3 H7 131.033 C5 C6 H10 126.763
C6 C4 H8 131.033 C6 C5 H9 126.763

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