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Geometry for C4H4N (pyrrolide radical) 2A2 C2V

1910171554
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-UHFFFAOYSA-N

CCD/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 1.2448   1.2448 0.0000 0.0000
C2 0.0000 1.0588 0.4243   0.4243 1.0588 0.0000
C3 0.0000 -1.0588 0.4243   0.4243 -1.0588 0.0000
C4 0.0000 0.6817 -0.9824   -0.9824 0.6817 0.0000
C5 0.0000 -0.6817 -0.9824   -0.9824 -0.6817 0.0000
H6 0.0000 2.0708 0.8204   0.8204 2.0708 0.0000
H7 0.0000 -2.0708 0.8204   0.8204 -2.0708 0.0000
H8 0.0000 1.3591 -1.8283   -1.8283 1.3591 0.0000
H9 0.0000 -1.3591 -1.8283   -1.8283 -1.3591 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3395 1.3395 2.3292 2.3292 2.1138 2.1138 3.3602 3.3602
C2 1.3395 2.1175 1.4564 2.2379 1.0868 3.1545 2.2726 3.3046
C3 1.3395 2.1175 2.2379 1.4564 3.1545 1.0868 3.3046 2.2726
C4 2.3292 1.4564 2.2379 1.3633 2.2760 3.2903 1.0837 2.2092
C5 2.3292 2.2379 1.4564 1.3633 3.2903 2.2760 2.2092 1.0837
H6 2.1138 1.0868 3.1545 2.2760 3.2903 4.1416 2.7427 4.3336
H7 2.1138 3.1545 1.0868 3.2903 2.2760 4.1416 4.3336 2.7427
H8 3.3602 2.2726 3.3046 1.0837 2.2092 2.7427 4.3336 2.7183
H9 3.3602 3.3046 2.2726 2.2092 1.0837 4.3336 2.7427 2.7183
Maximum atom distance is 4.3336Å between atoms H6 and H9.
picture of pyrrolide radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C4 112.766 N1 C3 C5 112.766
C2 N1 C3 104.454 C2 C4 C5 105.007
C3 C5 C4 105.007
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.851 N1 C3 H7 120.851
C2 C4 H8 126.302 C3 C5 H9 126.302
C4 C2 H6 126.383 C4 C5 H9 128.692
C5 C3 H7 126.383 C5 C4 H8 128.692

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