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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/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2630   1.2630 0.0000 0.0000
C2 0.0000 1.0556 0.4158   0.4158 1.0556 0.0000
C3 0.0000 -1.0556 0.4158   0.4158 -1.0556 0.0000
C4 0.0000 0.6885 -0.9817   -0.9817 0.6885 0.0000
C5 0.0000 -0.6885 -0.9817   -0.9817 -0.6885 0.0000
H6 0.0000 2.0688 0.8192   0.8192 2.0688 0.0000
H7 0.0000 -2.0688 0.8192   0.8192 -2.0688 0.0000
H8 0.0000 1.3489 -1.8444   -1.8444 1.3489 0.0000
H9 0.0000 -1.3489 -1.8444   -1.8444 -1.3489 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3535 1.3535 2.3479 2.3479 2.1159 2.1159 3.3876 3.3876
C2 1.3535 2.1112 1.4449 2.2349 1.0905 3.1503 2.2792 3.3001
C3 1.3535 2.1112 2.2349 1.4449 3.1503 1.0905 3.3001 2.2792
C4 2.3479 1.4449 2.2349 1.3769 2.2690 3.2933 1.0865 2.2125
C5 2.3479 2.2349 1.4449 1.3769 3.2933 2.2690 2.2125 1.0865
H6 2.1159 1.0905 3.1503 2.2690 3.2933 4.1376 2.7592 4.3331
H7 2.1159 3.1503 1.0905 3.2933 2.2690 4.1376 4.3331 2.7592
H8 3.3876 2.2792 3.3001 1.0865 2.2125 2.7592 4.3331 2.6978
H9 3.3876 3.3001 2.2792 2.2125 1.0865 4.3331 2.7592 2.6978
Maximum atom distance is 4.3331Å 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 114.028 N1 C3 C5 114.028
C2 N1 C3 102.504 C2 C4 C5 104.720
C3 C5 C4 104.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 119.544 N1 C3 H7 119.544
C2 C4 H8 127.846 C3 C5 H9 127.846
C4 C2 H6 126.428 C4 C5 H9 127.434
C5 C3 H7 126.428 C5 C4 H8 127.434

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