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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

LSDA/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1242   1.1242 0.0000 0.0000
H2 0.0000 0.0000 2.1441   2.1441 0.0000 0.0000
C3 0.0000 1.1284 0.3325   0.3325 1.1284 0.0000
C4 0.0000 -1.1284 0.3325   0.3325 -1.1284 0.0000
C5 0.0000 0.7113 -0.9833   -0.9833 0.7113 0.0000
C6 0.0000 -0.7113 -0.9833   -0.9833 -0.7113 0.0000
H7 0.0000 2.1283 0.7554   0.7554 2.1283 0.0000
H8 0.0000 -2.1283 0.7554   0.7554 -2.1283 0.0000
H9 0.0000 1.3566 -1.8575   -1.8575 1.3566 0.0000
H10 0.0000 -1.3566 -1.8575   -1.8575 -1.3566 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0199 1.3784 1.3784 2.2243 2.2243 2.1600 2.1600 3.2759 3.2759
H2 1.0199 2.1343 2.1343 3.2073 3.2073 2.5413 2.5413 4.2254 4.2254
C3 1.3784 2.1343 2.2567 1.3803 2.2618 1.0857 3.2840 2.2019 3.3123
C4 1.3784 2.1343 2.2567 2.2618 1.3803 3.2840 1.0857 3.3123 2.2019
C5 2.2243 3.2073 1.3803 2.2618 1.4226 2.2430 3.3296 1.0866 2.2451
C6 2.2243 3.2073 2.2618 1.3803 1.4226 3.3296 2.2430 2.2451 1.0866
H7 2.1600 2.5413 1.0857 3.2840 2.2430 3.3296 4.2566 2.7245 4.3557
H8 2.1600 2.5413 3.2840 1.0857 3.3296 2.2430 4.2566 4.3557 2.7245
H9 3.2759 4.2254 2.2019 3.3123 1.0866 2.2451 2.7245 4.3557 2.7132
H10 3.2759 4.2254 3.3123 2.2019 2.2451 1.0866 4.3557 2.7245 2.7132
Maximum atom distance is 4.3557Å 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 107.469 N1 C4 C6 107.469
C3 N1 C4 109.890 C3 C5 C6 107.586
C4 C6 C5 107.586
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 122.019 N1 C4 H8 122.019
H2 N1 C3 125.055 H2 N1 C4 125.055
C3 C5 H9 125.981 C4 C6 H10 125.981
C5 C3 H7 130.512 C5 C6 H10 126.433
C6 C4 H8 130.512 C6 C5 H9 126.433

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