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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

BLYP/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 1.1412   1.1412 0.0000 0.0000
H2 0.0000 0.0000 2.1607   2.1607 0.0000 0.0000
C3 0.0000 1.1449 0.3330   0.3330 1.1449 0.0000
C4 0.0000 -1.1449 0.3330   0.3330 -1.1449 0.0000
C5 0.0000 0.7208 -0.9940   -0.9940 0.7208 0.0000
C6 0.0000 -0.7208 -0.9940   -0.9940 -0.7208 0.0000
H7 0.0000 2.1414 0.7584   0.7584 2.1414 0.0000
H8 0.0000 -2.1414 0.7584   0.7584 -2.1414 0.0000
H9 0.0000 1.3647 -1.8668   -1.8668 1.3647 0.0000
H10 0.0000 -1.3647 -1.8668   -1.8668 -1.3647 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0195 1.4014 1.4014 2.2536 2.2536 2.1753 2.1753 3.3031 3.3031
H2 1.0195 2.1567 2.1567 3.2360 3.2360 2.5597 2.5597 4.2525 4.2525
C3 1.4014 2.1567 2.2898 1.3932 2.2895 1.0835 3.3137 2.2108 3.3373
C4 1.4014 2.1567 2.2898 2.2895 1.3932 3.3137 1.0835 3.3373 2.2108
C5 2.2536 3.2360 1.3932 2.2895 1.4415 2.2559 3.3560 1.0847 2.2608
C6 2.2536 3.2360 2.2895 1.3932 1.4415 3.3560 2.2559 2.2608 1.0847
H7 2.1753 2.5597 1.0835 3.3137 2.2559 3.3560 4.2827 2.7376 4.3800
H8 2.1753 2.5597 3.3137 1.0835 3.3560 2.2559 4.2827 4.3800 2.7376
H9 3.3031 4.2525 2.2108 3.3373 1.0847 2.2608 2.7376 4.3800 2.7295
H10 3.3031 4.2525 3.3373 2.2108 2.2608 1.0847 4.3800 2.7376 2.7295
Maximum atom distance is 4.3800Å 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 107.494 N1 C4 C6 107.494
C3 N1 C4 109.563 C3 C5 C6 107.724
C4 C6 C5 107.724
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.667 N1 C4 H8 121.667
H2 N1 C3 125.219 H2 N1 C4 125.219
C3 C5 H9 125.854 C4 C6 H10 125.854
C5 C3 H7 130.839 C5 C6 H10 126.422
C6 C4 H8 130.839 C6 C5 H9 126.422

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