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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

TPSSh/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 1.2551   1.2551 0.0000 0.0000
C2 0.0000 1.0629 0.4235   0.4235 1.0629 0.0000
C3 0.0000 -1.0629 0.4235   0.4235 -1.0629 0.0000
C4 0.0000 0.6821 -0.9865   -0.9865 0.6821 0.0000
C5 0.0000 -0.6821 -0.9865   -0.9865 -0.6821 0.0000
H6 0.0000 2.0744 0.8171   0.8171 2.0744 0.0000
H7 0.0000 -2.0744 0.8171   0.8171 -2.0744 0.0000
H8 0.0000 1.3565 -1.8321   -1.8321 1.3565 0.0000
H9 0.0000 -1.3565 -1.8321   -1.8321 -1.3565 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3495 1.3495 2.3430 2.3430 2.1201 2.1201 3.3721 3.3721
C2 1.3495 2.1258 1.4605 2.2434 1.0854 3.1619 2.2747 3.3078
C3 1.3495 2.1258 2.2434 1.4605 3.1619 1.0854 3.3078 2.2747
C4 2.3430 1.4605 2.2434 1.3641 2.2785 3.2941 1.0817 2.2070
C5 2.3430 2.2434 1.4605 1.3641 3.2941 2.2785 2.2070 1.0817
H6 2.1201 1.0854 3.1619 2.2785 3.2941 4.1488 2.7448 4.3347
H7 2.1201 3.1619 1.0854 3.2941 2.2785 4.1488 4.3347 2.7448
H8 3.3721 2.2747 3.3078 1.0817 2.2070 2.7448 4.3347 2.7130
H9 3.3721 3.3078 2.2747 2.2070 1.0817 4.3347 2.7448 2.7130
Maximum atom distance is 4.3347Å 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 112.924 N1 C3 C5 112.924
C2 N1 C3 103.922 C2 C4 C5 105.115
C3 C5 C4 105.115
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.701 N1 C3 H7 120.701
C2 C4 H8 126.313 C3 C5 H9 126.313
C4 C2 H6 126.375 C4 C5 H9 128.573
C5 C3 H7 126.375 C5 C4 H8 128.573

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