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Geometry for (Pyrrole) 1A1 C2V

1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N

MP2=FULL/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1198   1.1198 0.0000 0.0000
H2 0.0000 0.0000 2.1261   2.1261 0.0000 0.0000
C3 0.0000 1.1242 0.3358   0.3358 1.1242 0.0000
C4 0.0000 -1.1242 0.3358   0.3358 -1.1242 0.0000
C5 0.0000 0.7098 -0.9863   -0.9863 0.7098 0.0000
C6 0.0000 -0.7098 -0.9863   -0.9863 -0.7098 0.0000
H7 0.0000 2.1131 0.7709   0.7709 2.1131 0.0000
H8 0.0000 -2.1131 0.7709   0.7709 -2.1131 0.0000
H9 0.0000 1.3605 -1.8499   -1.8499 1.3605 0.0000
H10 0.0000 -1.3605 -1.8499   -1.8499 -1.3605 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0062 1.3706 1.3706 2.2226 2.2226 2.1417 2.1417 3.2665 3.2665
H2 1.0062 2.1140 2.1140 3.1923 3.1923 2.5103 2.5103 4.2023 4.2023
C3 1.3706 2.1140 2.2484 1.3855 2.2609 1.0804 3.2664 2.1984 3.3092
C4 1.3706 2.1140 2.2484 2.2609 1.3855 3.2664 1.0804 3.3092 2.1984
C5 2.2226 3.1923 1.3855 2.2609 1.4197 2.2488 3.3252 1.0812 2.2432
C6 2.2226 3.1923 2.2609 1.3855 1.4197 3.3252 2.2488 2.2432 1.0812
H7 2.1417 2.5103 1.0804 3.2664 2.2488 3.3252 4.2261 2.7268 4.3513
H8 2.1417 2.5103 3.2664 1.0804 3.3252 2.2488 4.2261 4.3513 2.7268
H9 3.2665 4.2023 2.1984 3.3092 1.0812 2.2432 2.7268 4.3513 2.7209
H10 3.2665 4.2023 3.3092 2.1984 2.2432 1.0812 4.3513 2.7268 2.7209
Maximum atom distance is 4.3513Å 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 110.213 C3 C5 C6 107.400
C4 C6 C5 107.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.356 N1 C4 H8 121.356
H2 N1 C3 124.893 H2 N1 C4 124.893
C3 C5 H9 125.606 C4 C6 H10 125.606
C5 C3 H7 131.151 C5 C6 H10 126.995
C6 C4 H8 131.151 C6 C5 H9 126.995

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