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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

B3LYPultrafine/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1200   1.1200 0.0000 0.0000
H2 0.0000 0.0000 2.1250   2.1250 0.0000 0.0000
C3 0.0000 1.1235 0.3304   0.3304 1.1235 0.0000
C4 0.0000 -1.1235 0.3304   0.3304 -1.1235 0.0000
C5 0.0000 0.7111 -0.9805   -0.9805 0.7111 0.0000
C6 0.0000 -0.7111 -0.9805   -0.9805 -0.7111 0.0000
H7 0.0000 2.1102 0.7617   0.7617 2.1102 0.0000
H8 0.0000 -2.1102 0.7617   0.7617 -2.1102 0.0000
H9 0.0000 1.3569 -1.8435   -1.8435 1.3569 0.0000
H10 0.0000 -1.3569 -1.8435   -1.8435 -1.3569 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0050 1.3732 1.3732 2.2176 2.2176 2.1404 2.1404 3.2593 3.2593
H2 1.0050 2.1173 2.1173 3.1859 3.1859 2.5123 2.5123 4.1940 4.1940
C3 1.3732 2.1173 2.2470 1.3742 2.2549 1.0768 3.2624 2.1863 3.2982
C4 1.3732 2.1173 2.2470 2.2549 1.3742 3.2624 1.0768 3.2982 2.1863
C5 2.2176 3.1859 1.3742 2.2549 1.4223 2.2344 3.3159 1.0778 2.2408
C6 2.2176 3.1859 2.2549 1.3742 1.4223 3.3159 2.2344 2.2408 1.0778
H7 2.1404 2.5123 1.0768 3.2624 2.2344 3.3159 4.2205 2.7119 4.3367
H8 2.1404 2.5123 3.2624 1.0768 3.3159 2.2344 4.2205 4.3367 2.7119
H9 3.2593 4.1940 2.1863 3.2982 1.0778 2.2408 2.7119 4.3367 2.7137
H10 3.2593 4.1940 3.2982 2.1863 2.2408 1.0778 4.3367 2.7119 2.7137
Maximum atom distance is 4.3367Å 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 107.638 N1 C4 C6 107.638
C3 N1 C4 109.801 C3 C5 C6 107.461
C4 C6 C5 107.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.292 N1 C4 H8 121.292
H2 N1 C3 125.099 H2 N1 C4 125.099
C3 C5 H9 125.732 C4 C6 H10 125.732
C5 C3 H7 131.069 C5 C6 H10 126.806
C6 C4 H8 131.069 C6 C5 H9 126.806

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