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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

MP2/6-31G(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 1.2420   1.2420 0.0000 0.0000
C2 0.0000 1.0514 0.4200   0.4200 1.0514 0.0000
C3 0.0000 -1.0514 0.4200   0.4200 -1.0514 0.0000
C4 0.0000 0.6871 -0.9769   -0.9769 0.6871 0.0000
C5 0.0000 -0.6871 -0.9769   -0.9769 -0.6871 0.0000
H6 0.0000 2.0601 0.8137   0.8137 2.0601 0.0000
H7 0.0000 -2.0601 0.8137   0.8137 -2.0601 0.0000
H8 0.0000 1.3603 -1.8194   -1.8194 1.3603 0.0000
H9 0.0000 -1.3603 -1.8194   -1.8194 -1.3603 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3346 1.3346 2.3228 2.3228 2.1041 2.1041 3.3500 3.3500
C2 1.3346 2.1029 1.4437 2.2302 1.0828 3.1364 2.2606 3.2911
C3 1.3346 2.1029 2.2302 1.4437 3.1364 1.0828 3.2911 2.2606
C4 2.3228 1.4437 2.2302 1.3741 2.2565 3.2792 1.0785 2.2139
C5 2.3228 2.2302 1.4437 1.3741 3.2792 2.2565 2.2139 1.0785
H6 2.1041 1.0828 3.1364 2.2565 3.2792 4.1202 2.7245 4.3165
H7 2.1041 3.1364 1.0828 3.2792 2.2565 4.1202 4.3165 2.7245
H8 3.3500 2.2606 3.2911 1.0785 2.2139 2.7245 4.3165 2.7206
H9 3.3500 3.2911 2.2606 2.2139 1.0785 4.3165 2.7245 2.7206
Maximum atom distance is 4.3165Å 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 113.397 N1 C3 C5 113.397
C2 N1 C3 103.965 C2 C4 C5 104.620
C3 C5 C4 104.620
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.659 N1 C3 H7 120.659
C2 C4 H8 126.751 C3 C5 H9 126.751
C4 C2 H6 125.944 C4 C5 H9 128.628
C5 C3 H7 125.944 C5 C4 H8 128.628

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