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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

wB97X-D/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2548   1.2548 0.0000 0.0000
C2 0.0000 1.0468 0.4145   0.4145 1.0468 0.0000
C3 0.0000 -1.0468 0.4145   0.4145 -1.0468 0.0000
C4 0.0000 0.6807 -0.9771   -0.9771 0.6807 0.0000
C5 0.0000 -0.6807 -0.9771   -0.9771 -0.6807 0.0000
H6 0.0000 2.0519 0.8160   0.8160 2.0519 0.0000
H7 0.0000 -2.0519 0.8160   0.8160 -2.0519 0.0000
H8 0.0000 1.3382 -1.8322   -1.8322 1.3382 0.0000
H9 0.0000 -1.3382 -1.8322   -1.8322 -1.3382 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3424 1.3424 2.3334 2.3334 2.0983 2.0983 3.3646 3.3646
C2 1.3424 2.0936 1.4389 2.2183 1.0824 3.1246 2.2655 3.2766
C3 1.3424 2.0936 2.2183 1.4389 3.1246 1.0824 3.2766 2.2655
C4 2.3334 1.4389 2.2183 1.3615 2.2573 3.2684 1.0787 2.1926
C5 2.3334 2.2183 1.4389 1.3615 3.2684 2.2573 2.1926 1.0787
H6 2.0983 1.0824 3.1246 2.2573 3.2684 4.1038 2.7427 4.3019
H7 2.0983 3.1246 1.0824 3.2684 2.2573 4.1038 4.3019 2.7427
H8 3.3646 2.2655 3.2766 1.0787 2.1926 2.7427 4.3019 2.6764
H9 3.3646 3.2766 2.2655 2.1926 1.0787 4.3019 2.7427 2.6764
Maximum atom distance is 4.3019Å 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 114.019 N1 C3 C5 114.019
C2 N1 C3 102.486 C2 C4 C5 104.738
C3 C5 C4 104.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 119.466 N1 C3 H7 119.466
C2 C4 H8 127.706 C3 C5 H9 127.706
C4 C2 H6 126.515 C4 C5 H9 127.555
C5 C3 H7 126.515 C5 C4 H8 127.555

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