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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

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1324   1.1324 0.0000 0.0000
H2 0.0000 0.0000 2.1373   2.1373 0.0000 0.0000
C3 0.0000 1.1336 0.3282   0.3282 1.1336 0.0000
C4 0.0000 -1.1336 0.3282   0.3282 -1.1336 0.0000
C5 0.0000 0.7197 -0.9838   -0.9838 0.7197 0.0000
C6 0.0000 -0.7197 -0.9838   -0.9838 -0.7197 0.0000
H7 0.0000 2.1222 0.7504   0.7504 2.1222 0.0000
H8 0.0000 -2.1222 0.7504   0.7504 -2.1222 0.0000
H9 0.0000 1.3586 -1.8493   -1.8493 1.3586 0.0000
H10 0.0000 -1.3586 -1.8493   -1.8493 -1.3586 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0049 1.3899 1.3899 2.2352 2.2352 2.1563 2.1563 3.2766 3.2766
H2 1.0049 2.1349 2.1349 3.2030 3.2030 2.5352 2.5352 4.2117 4.2117
C3 1.3899 2.1349 2.2673 1.3757 2.2707 1.0750 3.2831 2.1891 3.3095
C4 1.3899 2.1349 2.2673 2.2707 1.3757 3.2831 1.0750 3.3095 2.1891
C5 2.2352 3.2030 1.3757 2.2707 1.4394 2.2303 3.3293 1.0758 2.2513
C6 2.2352 3.2030 2.2707 1.3757 1.4394 3.3293 2.2303 2.2513 1.0758
H7 2.1563 2.5352 1.0750 3.2831 2.2303 3.3293 4.2445 2.7095 4.3445
H8 2.1563 2.5352 3.2831 1.0750 3.3293 2.2303 4.2445 4.3445 2.7095
H9 3.2766 4.2117 2.1891 3.3095 1.0758 2.2513 2.7095 4.3445 2.7171
H10 3.2766 4.2117 3.3095 2.1891 2.2513 1.0758 4.3445 2.7095 2.7171
Maximum atom distance is 4.3445Å 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 107.839 N1 C4 C6 107.839
C3 N1 C4 109.301 C3 C5 C6 107.510
C4 C6 C5 107.510
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.528 N1 C4 H8 121.528
H2 N1 C3 125.349 H2 N1 C4 125.349
C3 C5 H9 126.060 C4 C6 H10 126.060
C5 C3 H7 130.633 C5 C6 H10 126.430
C6 C4 H8 130.633 C6 C5 H9 126.430

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