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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

B1B95/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1154   1.1154 0.0000 0.0000
H2 0.0000 0.0000 2.1204   2.1204 0.0000 0.0000
C3 0.0000 1.1181 0.3307   0.3307 1.1181 0.0000
C4 0.0000 -1.1181 0.3307   0.3307 -1.1181 0.0000
C5 0.0000 0.7084 -0.9788   -0.9788 0.7084 0.0000
C6 0.0000 -0.7084 -0.9788   -0.9788 -0.7084 0.0000
H7 0.0000 2.1045 0.7667   0.7667 2.1045 0.0000
H8 0.0000 -2.1045 0.7667   0.7667 -2.1045 0.0000
H9 0.0000 1.3559 -1.8425   -1.8425 1.3559 0.0000
H10 0.0000 -1.3559 -1.8425   -1.8425 -1.3559 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0050 1.3660 1.3660 2.2107 2.2107 2.1332 2.1332 3.2539 3.2539
H2 1.0050 2.1103 2.1103 3.1791 3.1791 2.5023 2.5023 4.1884 4.1884
C3 1.3660 2.1103 2.2363 1.3721 2.2474 1.0784 3.2520 2.1862 3.2930
C4 1.3660 2.1103 2.2363 2.2474 1.3721 3.2520 1.0784 3.2930 2.1862
C5 2.2107 3.1791 1.3721 2.2474 1.4167 2.2351 3.3104 1.0795 2.2377
C6 2.2107 3.1791 2.2474 1.3721 1.4167 3.3104 2.2351 2.2377 1.0795
H7 2.1332 2.5023 1.0784 3.2520 2.2351 3.3104 4.2090 2.7144 4.3338
H8 2.1332 2.5023 3.2520 1.0784 3.3104 2.2351 4.2090 4.3338 2.7144
H9 3.2539 4.1884 2.1862 3.2930 1.0795 2.2377 2.7144 4.3338 2.7118
H10 3.2539 4.1884 3.2930 2.1862 2.2377 1.0795 4.3338 2.7144 2.7118
Maximum atom distance is 4.3338Å 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 107.683 N1 C4 C6 107.683
C3 N1 C4 109.881 C3 C5 C6 107.376
C4 C6 C5 107.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.095 N1 C4 H8 121.095
H2 N1 C3 125.060 H2 N1 C4 125.060
C3 C5 H9 125.764 C4 C6 H10 125.764
C5 C3 H7 131.222 C5 C6 H10 126.860
C6 C4 H8 131.222 C6 C5 H9 126.860

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