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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

PBEPBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2584   1.2584 0.0000 0.0000
C2 0.0000 1.0652 0.4243   0.4243 1.0652 0.0000
C3 0.0000 -1.0652 0.4243   0.4243 -1.0652 0.0000
C4 0.0000 0.6846 -0.9885   -0.9885 0.6846 0.0000
C5 0.0000 -0.6846 -0.9885   -0.9885 -0.6846 0.0000
H6 0.0000 2.0844 0.8205   0.8205 2.0844 0.0000
H7 0.0000 -2.0844 0.8205   0.8205 -2.0844 0.0000
H8 0.0000 1.3629 -1.8397   -1.8397 1.3629 0.0000
H9 0.0000 -1.3629 -1.8397   -1.8397 -1.3629 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3529 1.3529 2.3490 2.3490 2.1299 2.1299 3.3847 3.3847
C2 1.3529 2.1304 1.4632 2.2490 1.0935 3.1744 2.2835 3.3199
C3 1.3529 2.1304 2.2490 1.4632 3.1744 1.0935 3.3199 2.2835
C4 2.3490 1.4632 2.2490 1.3692 2.2874 3.3076 1.0884 2.2174
C5 2.3490 2.2490 1.4632 1.3692 3.3076 2.2874 2.2174 1.0884
H6 2.1299 1.0935 3.1744 2.2874 3.3076 4.1689 2.7563 4.3544
H7 2.1299 3.1744 1.0935 3.3076 2.2874 4.1689 4.3544 2.7563
H8 3.3847 2.2835 3.3199 1.0884 2.2174 2.7563 4.3544 2.7258
H9 3.3847 3.3199 2.2835 2.2174 1.0884 4.3544 2.7563 2.7258
Maximum atom distance is 4.3544Å 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 112.987 N1 C3 C5 112.987
C2 N1 C3 103.874 C2 C4 C5 105.076
C3 C5 C4 105.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.696 N1 C3 H7 120.696
C2 C4 H8 126.370 C3 C5 H9 126.370
C4 C2 H6 126.317 C4 C5 H9 128.553
C5 C3 H7 126.317 C5 C4 H8 128.553

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