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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

mPW1PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2470   1.2470 0.0000 0.0000
C2 0.0000 1.0584 0.4232   0.4232 1.0584 0.0000
C3 0.0000 -1.0584 0.4232   0.4232 -1.0584 0.0000
C4 0.0000 0.6792 -0.9821   -0.9821 0.6792 0.0000
C5 0.0000 -0.6792 -0.9821   -0.9821 -0.6792 0.0000
H6 0.0000 2.0692 0.8158   0.8158 2.0692 0.0000
H7 0.0000 -2.0692 0.8158   0.8158 -2.0692 0.0000
H8 0.0000 1.3528 -1.8269   -1.8269 1.3528 0.0000
H9 0.0000 -1.3528 -1.8269   -1.8269 -1.3528 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3412 1.3412 2.3304 2.3304 2.1136 2.1136 3.3584 3.3584
C2 1.3412 2.1168 1.4556 2.2348 1.0843 3.1521 2.2693 3.2980
C3 1.3412 2.1168 2.2348 1.4556 3.1521 1.0843 3.2980 2.2693
C4 2.3304 1.4556 2.2348 1.3585 2.2725 3.2842 1.0804 2.2007
C5 2.3304 2.2348 1.4556 1.3585 3.2842 2.2725 2.2007 1.0804
H6 2.1136 1.0843 3.1521 2.2725 3.2842 4.1383 2.7380 4.3236
H7 2.1136 3.1521 1.0843 3.2842 2.2725 4.1383 4.3236 2.7380
H8 3.3584 2.2693 3.2980 1.0804 2.2007 2.7380 4.3236 2.7057
H9 3.3584 3.2980 2.2693 2.2007 1.0804 4.3236 2.7380 2.7057
Maximum atom distance is 4.3236Å 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 112.797 N1 C3 C5 112.797
C2 N1 C3 104.210 C2 C4 C5 105.098
C3 C5 C4 105.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.882 N1 C3 H7 120.882
C2 C4 H8 126.334 C3 C5 H9 126.334
C4 C2 H6 126.321 C4 C5 H9 128.568
C5 C3 H7 126.321 C5 C4 H8 128.568

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