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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

B3LYP/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 1.1211   1.1211 0.0000 0.0000
H2 0.0000 0.0000 2.1266   2.1266 0.0000 0.0000
C3 0.0000 1.1240 0.3311   0.3311 1.1240 0.0000
C4 0.0000 -1.1240 0.3311   0.3311 -1.1240 0.0000
C5 0.0000 0.7119 -0.9820   -0.9820 0.7119 0.0000
C6 0.0000 -0.7119 -0.9820   -0.9820 -0.7119 0.0000
H7 0.0000 2.1118 0.7652   0.7652 2.1118 0.0000
H8 0.0000 -2.1118 0.7652   0.7652 -2.1118 0.0000
H9 0.0000 1.3594 -1.8467   -1.8467 1.3594 0.0000
H10 0.0000 -1.3594 -1.8467   -1.8467 -1.3594 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0056 1.3738 1.3738 2.2203 2.2203 2.1416 2.1416 3.2643 3.2643
H2 1.0056 2.1183 2.1183 3.1891 3.1891 2.5126 2.5126 4.1995 4.1995
C3 1.3738 2.1183 2.2480 1.3762 2.2571 1.0790 3.2648 2.1905 3.3030
C4 1.3738 2.1183 2.2480 2.2571 1.3762 3.2648 1.0790 3.3030 2.1905
C5 2.2203 3.1891 1.3762 2.2571 1.4239 2.2389 3.3206 1.0803 2.2446
C6 2.2203 3.1891 2.2571 1.3762 1.4239 3.3206 2.2389 2.2446 1.0803
H7 2.1416 2.5126 1.0790 3.2648 2.2389 3.3206 4.2236 2.7182 4.3441
H8 2.1416 2.5126 3.2648 1.0790 3.3206 2.2389 4.2236 4.3441 2.7182
H9 3.2643 4.1995 2.1905 3.3030 1.0803 2.2446 2.7182 4.3441 2.7187
H10 3.2643 4.1995 3.3030 2.1905 2.2446 1.0803 4.3441 2.7182 2.7187
Maximum atom distance is 4.3441Å 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 107.679 N1 C4 C6 107.679
C3 N1 C4 109.797 C3 C5 C6 107.422
C4 C6 C5 107.422
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.171 N1 C4 H8 121.171
H2 N1 C3 125.102 H2 N1 C4 125.102
C3 C5 H9 125.756 C4 C6 H10 125.756
C5 C3 H7 131.149 C5 C6 H10 126.822
C6 C4 H8 131.149 C6 C5 H9 126.822

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