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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

PBEPBEultrafine/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1229   1.1229 0.0000 0.0000
H2 0.0000 0.0000 2.1348   2.1348 0.0000 0.0000
C3 0.0000 1.1280 0.3341   0.3341 1.1280 0.0000
C4 0.0000 -1.1280 0.3341   0.3341 -1.1280 0.0000
C5 0.0000 0.7130 -0.9872   -0.9872 0.7130 0.0000
C6 0.0000 -0.7130 -0.9872   -0.9872 -0.7130 0.0000
H7 0.0000 2.1195 0.7774   0.7774 2.1195 0.0000
H8 0.0000 -2.1195 0.7774   0.7774 -2.1195 0.0000
H9 0.0000 1.3655 -1.8567   -1.8567 1.3655 0.0000
H10 0.0000 -1.3655 -1.8567   -1.8567 -1.3655 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0119 1.3764 1.3764 2.2273 2.2273 2.1475 2.1475 3.2776 3.2776
H2 1.0119 2.1248 2.1248 3.2023 3.2023 2.5169 2.5169 4.2186 4.2186
C3 1.3764 2.1248 2.2560 1.3849 2.2660 1.0861 3.2776 2.2036 3.3192
C4 1.3764 2.1248 2.2560 2.2660 1.3849 3.2776 1.0861 3.3192 2.2036
C5 2.2273 3.2023 1.3849 2.2660 1.4260 2.2566 3.3372 1.0871 2.2531
C6 2.2273 3.2023 2.2660 1.3849 1.4260 3.3372 2.2566 2.2531 1.0871
H7 2.1475 2.5169 1.0861 3.2776 2.2566 3.3372 4.2390 2.7399 4.3685
H8 2.1475 2.5169 3.2776 1.0861 3.3372 2.2566 4.2390 4.3685 2.7399
H9 3.2776 4.2186 2.2036 3.3192 1.0871 2.2531 2.7399 4.3685 2.7310
H10 3.2776 4.2186 3.3192 2.2036 2.2531 1.0871 4.3685 2.7399 2.7310
Maximum atom distance is 4.3685Å 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 107.529 N1 C4 C6 107.529
C3 N1 C4 110.069 C3 C5 C6 107.436
C4 C6 C5 107.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 120.943 N1 C4 H8 120.943
H2 N1 C3 124.965 H2 N1 C4 124.965
C3 C5 H9 125.678 C4 C6 H10 125.678
C5 C3 H7 131.528 C5 C6 H10 126.886
C6 C4 H8 131.528 C6 C5 H9 126.886

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