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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

MP2=FULL/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1445   1.1445 0.0000 0.0000
H2 0.0000 0.0000 2.1858   2.1858 0.0000 0.0000
C3 0.0000 1.1485 0.3300   0.3300 1.1485 0.0000
C4 0.0000 -1.1485 0.3300   0.3300 -1.1485 0.0000
C5 0.0000 0.7221 -0.9964   -0.9964 0.7221 0.0000
C6 0.0000 -0.7221 -0.9964   -0.9964 -0.7221 0.0000
H7 0.0000 2.1499 0.7749   0.7749 2.1499 0.0000
H8 0.0000 -2.1499 0.7749   0.7749 -2.1499 0.0000
H9 0.0000 1.3744 -1.8752   -1.8752 1.3744 0.0000
H10 0.0000 -1.3744 -1.8752   -1.8752 -1.3744 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0412 1.4080 1.4080 2.2594 2.2594 2.1814 2.1814 3.3178 3.3178
H2 1.0412 2.1824 2.1824 3.2631 3.2631 2.5715 2.5715 4.2873 4.2873
C3 1.4080 2.1824 2.2969 1.3932 2.2931 1.0958 3.3282 2.2168 3.3507
C4 1.4080 2.1824 2.2969 2.2931 1.3932 3.3282 1.0958 3.3507 2.2168
C5 2.2594 3.2631 1.3932 2.2931 1.4442 2.2751 3.3743 1.0945 2.2732
C6 2.2594 3.2631 2.2931 1.3932 1.4442 3.3743 2.2751 2.2732 1.0945
H7 2.1814 2.5715 1.0958 3.3282 2.2751 3.3743 4.2998 2.7613 4.4095
H8 2.1814 2.5715 3.3282 1.0958 3.3743 2.2751 4.2998 4.4095 2.7613
H9 3.3178 4.2873 2.2168 3.3507 1.0945 2.2732 2.7613 4.4095 2.7487
H10 3.3178 4.2873 3.3507 2.2168 2.2732 1.0945 4.4095 2.7613 2.7487
Maximum atom distance is 4.4095Å 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 107.528 N1 C4 C6 107.528
C3 N1 C4 109.305 C3 C5 C6 107.820
C4 C6 C5 107.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 120.695 N1 C4 H8 120.695
H2 N1 C3 125.348 H2 N1 C4 125.348
C3 C5 H9 125.599 C4 C6 H10 125.599
C5 C3 H7 131.777 C5 C6 H10 126.581
C6 C4 H8 131.777 C6 C5 H9 126.581

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