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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

B3LYPultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2434   1.2434 0.0000 0.0000
C2 0.0000 1.0618 0.4238   0.4238 1.0618 0.0000
C3 0.0000 -1.0618 0.4238   0.4238 -1.0618 0.0000
C4 0.0000 0.6785 -0.9810   -0.9810 0.6785 0.0000
C5 0.0000 -0.6785 -0.9810   -0.9810 -0.6785 0.0000
H6 0.0000 2.0694 0.8162   0.8162 2.0694 0.0000
H7 0.0000 -2.0694 0.8162   0.8162 -2.0694 0.0000
H8 0.0000 1.3485 -1.8248   -1.8248 1.3485 0.0000
H9 0.0000 -1.3485 -1.8248   -1.8248 -1.3485 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3414 1.3414 2.3256 2.3256 2.1130 2.1130 3.3515 3.3515
C2 1.3414 2.1236 1.4562 2.2366 1.0813 3.1557 2.2668 3.2964
C3 1.3414 2.1236 2.2366 1.4562 3.1557 1.0813 3.2964 2.2668
C4 2.3256 1.4562 2.2366 1.3570 2.2726 3.2834 1.0775 2.1956
C5 2.3256 2.2366 1.4562 1.3570 3.2834 2.2726 2.1956 1.0775
H6 2.1130 1.0813 3.1557 2.2726 3.2834 4.1387 2.7377 4.3194
H7 2.1130 3.1557 1.0813 3.2834 2.2726 4.1387 4.3194 2.7377
H8 3.3515 2.2668 3.2964 1.0775 2.1956 2.7377 4.3194 2.6970
H9 3.3515 3.2964 2.2668 2.1956 1.0775 4.3194 2.7377 2.6970
Maximum atom distance is 4.3194Å 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 112.403 N1 C3 C5 112.403
C2 N1 C3 104.670 C2 C4 C5 105.262
C3 C5 C4 105.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 121.055 N1 C3 H7 121.055
C2 C4 H8 126.290 C3 C5 H9 126.290
C4 C2 H6 126.542 C4 C5 H9 128.448
C5 C3 H7 126.542 C5 C4 H8 128.448

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