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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

CID/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2388   1.2388 0.0000 0.0000
C2 0.0000 1.0556 0.4233   0.4233 1.0556 0.0000
C3 0.0000 -1.0556 0.4233   0.4233 -1.0556 0.0000
C4 0.0000 0.6760 -0.9786   -0.9786 0.6760 0.0000
C5 0.0000 -0.6760 -0.9786   -0.9786 -0.6760 0.0000
H6 0.0000 2.0613 0.8153   0.8153 2.0613 0.0000
H7 0.0000 -2.0613 0.8153   0.8153 -2.0613 0.0000
H8 0.0000 1.3486 -1.8195   -1.8195 1.3486 0.0000
H9 0.0000 -1.3486 -1.8195   -1.8195 -1.3486 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3339 1.3339 2.3181 2.3181 2.1044 2.1044 3.3424 3.3424
C2 1.3339 2.1112 1.4524 2.2279 1.0794 3.1415 2.2618 3.2879
C3 1.3339 2.1112 2.2279 1.4524 3.1415 1.0794 3.2879 2.2618
C4 2.3181 1.4524 2.2279 1.3519 2.2665 3.2727 1.0768 2.1922
C5 2.3181 2.2279 1.4524 1.3519 3.2727 2.2665 2.1922 1.0768
H6 2.1044 1.0794 3.1415 2.2665 3.2727 4.1227 2.7295 4.3092
H7 2.1044 3.1415 1.0794 3.2727 2.2665 4.1227 4.3092 2.7295
H8 3.3424 2.2618 3.2879 1.0768 2.1922 2.7295 4.3092 2.6971
H9 3.3424 3.2879 2.2618 2.1922 1.0768 4.3092 2.7295 2.6971
Maximum atom distance is 4.3092Å 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 112.534 N1 C3 C5 112.534
C2 N1 C3 104.625 C2 C4 C5 105.153
C3 C5 C4 105.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 121.019 N1 C3 H7 121.019
C2 C4 H8 126.193 C3 C5 H9 126.193
C4 C2 H6 126.446 C4 C5 H9 128.654
C5 C3 H7 126.446 C5 C4 H8 128.654

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