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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

BLYP/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 1.2608   1.2608 0.0000 0.0000
C2 0.0000 1.0704 0.4261   0.4261 1.0704 0.0000
C3 0.0000 -1.0704 0.4261   0.4261 -1.0704 0.0000
C4 0.0000 0.6858 -0.9916   -0.9916 0.6858 0.0000
C5 0.0000 -0.6858 -0.9916   -0.9916 -0.6858 0.0000
H6 0.0000 2.0876 0.8216   0.8216 2.0876 0.0000
H7 0.0000 -2.0876 0.8216   0.8216 -2.0876 0.0000
H8 0.0000 1.3634 -1.8411   -1.8411 1.3634 0.0000
H9 0.0000 -1.3634 -1.8411   -1.8411 -1.3634 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3574 1.3574 2.3545 2.3545 2.1333 2.1333 3.3883 3.3883
C2 1.3574 2.1409 1.4690 2.2570 1.0913 3.1827 2.2860 3.3262
C3 1.3574 2.1409 2.2570 1.4690 3.1827 1.0913 3.3262 2.2860
C4 2.3545 1.4690 2.2570 1.3715 2.2919 3.3135 1.0867 2.2183
C5 2.3545 2.2570 1.4690 1.3715 3.3135 2.2919 2.2183 1.0867
H6 2.1333 1.0913 3.1827 2.2919 3.3135 4.1752 2.7594 4.3588
H7 2.1333 3.1827 1.0913 3.3135 2.2919 4.1752 4.3588 2.7594
H8 3.3883 2.2860 3.3262 1.0867 2.2183 2.7594 4.3588 2.7268
H9 3.3883 3.3262 2.2860 2.2183 1.0867 4.3588 2.7594 2.7268
Maximum atom distance is 4.3588Å 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 112.767 N1 C3 C5 112.767
C2 N1 C3 104.104 C2 C4 C5 105.181
C3 C5 C4 105.181
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.803 N1 C3 H7 120.803
C2 C4 H8 126.239 C3 C5 H9 126.239
C4 C2 H6 126.430 C4 C5 H9 128.580
C5 C3 H7 126.430 C5 C4 H8 128.580

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