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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

HF/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1154   1.1154 0.0000 0.0000
H2 0.0000 0.0000 2.1087   2.1087 0.0000 0.0000
C3 0.0000 1.1147 0.3285   0.3285 1.1147 0.0000
C4 0.0000 -1.1147 0.3285   0.3285 -1.1147 0.0000
C5 0.0000 0.7151 -0.9752   -0.9752 0.7151 0.0000
C6 0.0000 -0.7151 -0.9752   -0.9752 -0.7151 0.0000
H7 0.0000 2.1015 0.7564   0.7564 2.1015 0.0000
H8 0.0000 -2.1015 0.7564   0.7564 -2.1015 0.0000
H9 0.0000 1.3642 -1.8343   -1.8343 1.3642 0.0000
H10 0.0000 -1.3642 -1.8343   -1.8343 -1.3642 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9933 1.3645 1.3645 2.2095 2.2095 2.1320 2.1320 3.2499 3.2499
H2 0.9933 2.1004 2.1004 3.1657 3.1657 2.4990 2.4990 4.1723 4.1723
C3 1.3645 2.1004 2.2295 1.3635 2.2467 1.0756 3.2446 2.1771 3.2898
C4 1.3645 2.1004 2.2295 2.2467 1.3635 3.2446 1.0756 3.2898 2.1771
C5 2.2095 3.1657 1.3635 2.2467 1.4302 2.2183 3.3063 1.0767 2.2498
C6 2.2095 3.1657 2.2467 1.3635 1.4302 3.3063 2.2183 2.2498 1.0767
H7 2.1320 2.4990 1.0756 3.2446 2.2183 3.3063 4.2031 2.6936 4.3270
H8 2.1320 2.4990 3.2446 1.0756 3.3063 2.2183 4.2031 4.3270 2.6936
H9 3.2499 4.1723 2.1771 3.2898 1.0767 2.2498 2.6936 4.3270 2.7283
H10 3.2499 4.1723 3.2898 2.1771 2.2498 1.0767 4.3270 2.6936 2.7283
Maximum atom distance is 4.3270Å 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 108.176 N1 C4 C6 108.176
C3 N1 C4 109.562 C3 C5 C6 107.043
C4 C6 C5 107.043
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.337 N1 C4 H8 121.337
H2 N1 C3 125.219 H2 N1 C4 125.219
C3 C5 H9 125.885 C4 C6 H10 125.885
C5 C3 H7 130.487 C5 C6 H10 127.072
C6 C4 H8 130.487 C6 C5 H9 127.072

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