return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H4N (pyrrolide radical) 2A2 C2V

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

PBEPBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2569   1.2569 0.0000 0.0000
C2 0.0000 1.0651 0.4246   0.4246 1.0651 0.0000
C3 0.0000 -1.0651 0.4246   0.4246 -1.0651 0.0000
C4 0.0000 0.6843 -0.9883   -0.9883 0.6843 0.0000
C5 0.0000 -0.6843 -0.9883   -0.9883 -0.6843 0.0000
H6 0.0000 2.0823 0.8252   0.8252 2.0823 0.0000
H7 0.0000 -2.0823 0.8252   0.8252 -2.0823 0.0000
H8 0.0000 1.3605 -1.8422   -1.8422 1.3605 0.0000
H9 0.0000 -1.3605 -1.8422   -1.8422 -1.3605 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3518 1.3518 2.3472 2.3472 2.1265 2.1265 3.3846 3.3846
C2 1.3518 2.1303 1.4634 2.2488 1.0932 3.1728 2.2860 3.3200
C3 1.3518 2.1303 2.2488 1.4634 3.1728 1.0932 3.3200 2.2860
C4 2.3472 1.4634 2.2488 1.3686 2.2898 3.3080 1.0892 2.2159
C5 2.3472 2.2488 1.4634 1.3686 3.3080 2.2898 2.2159 1.0892
H6 2.1265 1.0932 3.1728 2.2898 3.3080 4.1645 2.7634 4.3552
H7 2.1265 3.1728 1.0932 3.3080 2.2898 4.1645 4.3552 2.7634
H8 3.3846 2.2860 3.3200 1.0892 2.2159 2.7634 4.3552 2.7210
H9 3.3846 3.3200 2.2860 2.2159 1.0892 4.3552 2.7634 2.7210
Maximum atom distance is 4.3552Å 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 112.919 N1 C3 C5 112.919
C2 N1 C3 103.992 C2 C4 C5 105.084
C3 C5 C4 105.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.498 N1 C3 H7 120.498
C2 C4 H8 126.541 C3 C5 H9 126.541
C4 C2 H6 126.583 C4 C5 H9 128.375
C5 C3 H7 126.583 C5 C4 H8 128.375

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