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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

CCD/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 1.1392   1.1392 0.0000 0.0000
H2 0.0000 0.0000 2.1501   2.1501 0.0000 0.0000
C3 0.0000 1.1406 0.3311   0.3311 1.1406 0.0000
C4 0.0000 -1.1406 0.3311   0.3311 -1.1406 0.0000
C5 0.0000 0.7231 -0.9906   -0.9906 0.7231 0.0000
C6 0.0000 -0.7231 -0.9906   -0.9906 -0.7231 0.0000
H7 0.0000 2.1354 0.7562   0.7562 2.1354 0.0000
H8 0.0000 -2.1354 0.7562   0.7562 -2.1354 0.0000
H9 0.0000 1.3662 -1.8614   -1.8614 1.3662 0.0000
H10 0.0000 -1.3662 -1.8614   -1.8614 -1.3662 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0110 1.3979 1.3979 2.2491 2.2491 2.1694 2.1694 3.2970 3.2970
H2 1.0110 2.1471 2.1471 3.2229 3.2229 2.5501 2.5501 4.2378 4.2378
C3 1.3979 2.1471 2.2813 1.3861 2.2848 1.0817 3.3034 2.2041 3.3303
C4 1.3979 2.1471 2.2813 2.2848 1.3861 3.3034 1.0817 3.3303 2.2041
C5 2.2491 3.2229 1.3861 2.2848 1.4462 2.2463 3.3499 1.0826 2.2635
C6 2.2491 3.2229 2.2848 1.3861 1.4462 3.3499 2.2463 2.2635 1.0826
H7 2.1694 2.5501 1.0817 3.3034 2.2463 3.3499 4.2707 2.7283 4.3718
H8 2.1694 2.5501 3.3034 1.0817 3.3499 2.2463 4.2707 4.3718 2.7283
H9 3.2970 4.2378 2.2041 3.3303 1.0826 2.2635 2.7283 4.3718 2.7323
H10 3.2970 4.2378 3.3303 2.2041 2.2635 1.0826 4.3718 2.7283 2.7323
Maximum atom distance is 4.3718Å 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 107.783 N1 C4 C6 107.783
C3 N1 C4 109.368 C3 C5 C6 107.533
C4 C6 C5 107.533
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.545 N1 C4 H8 121.545
H2 N1 C3 125.316 H2 N1 C4 125.316
C3 C5 H9 126.024 C4 C6 H10 126.024
C5 C3 H7 130.672 C5 C6 H10 126.443
C6 C4 H8 130.672 C6 C5 H9 126.443

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