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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

B2PLYP/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1320   1.1320 0.0000 0.0000
H2 0.0000 0.0000 2.1377   2.1377 0.0000 0.0000
C3 0.0000 1.1372 0.3323   0.3323 1.1372 0.0000
C4 0.0000 -1.1372 0.3323   0.3323 -1.1372 0.0000
C5 0.0000 0.7173 -0.9884   -0.9884 0.7173 0.0000
C6 0.0000 -0.7173 -0.9884   -0.9884 -0.7173 0.0000
H7 0.0000 2.1266 0.7606   0.7606 2.1266 0.0000
H8 0.0000 -2.1266 0.7606   0.7606 -2.1266 0.0000
H9 0.0000 1.3604 -1.8554   -1.8554 1.3604 0.0000
H10 0.0000 -1.3604 -1.8554   -1.8554 -1.3604 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0057 1.3902 1.3902 2.2385 2.2385 2.1588 2.1588 3.2826 3.2826
H2 1.0057 2.1337 2.1337 3.2073 3.2073 2.5336 2.5336 4.2185 4.2185
C3 1.3902 2.1337 2.2744 1.3859 2.2767 1.0781 3.2918 2.1991 3.3202
C4 1.3902 2.1337 2.2744 2.2767 1.3859 3.2918 1.0781 3.3202 2.1991
C5 2.2385 3.2073 1.3859 2.2767 1.4346 2.2461 3.3387 1.0795 2.2513
C6 2.2385 3.2073 2.2767 1.3859 1.4346 3.3387 2.2461 2.2513 1.0795
H7 2.1588 2.5336 1.0781 3.2918 2.2461 3.3387 4.2533 2.7259 4.3592
H8 2.1588 2.5336 3.2918 1.0781 3.3387 2.2461 4.2533 4.3592 2.7259
H9 3.2826 4.2185 2.1991 3.3202 1.0795 2.2513 2.7259 4.3592 2.7207
H10 3.2826 4.2185 3.3202 2.1991 2.2513 1.0795 4.3592 2.7259 2.7207
Maximum atom distance is 4.3592Å 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 107.478 N1 C4 C6 107.478
C3 N1 C4 109.769 C3 C5 C6 107.638
C4 C6 C5 107.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.482 N1 C4 H8 121.482
H2 N1 C3 125.116 H2 N1 C4 125.116
C3 C5 H9 125.796 C4 C6 H10 125.796
C5 C3 H7 131.041 C5 C6 H10 126.566
C6 C4 H8 131.041 C6 C5 H9 126.566

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