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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

PBE1PBE/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 1.2523   1.2523 0.0000 0.0000
C2 0.0000 1.0779 0.4240   0.4240 1.0779 0.0000
C3 0.0000 -1.0779 0.4240   0.4240 -1.0779 0.0000
C4 0.0000 0.6827 -0.9857   -0.9857 0.6827 0.0000
C5 0.0000 -0.6827 -0.9857   -0.9857 -0.6827 0.0000
H6 0.0000 2.0837 0.8197   0.8197 2.0837 0.0000
H7 0.0000 -2.0837 0.8197   0.8197 -2.0837 0.0000
H8 0.0000 1.3518 -1.8327   -1.8327 1.3518 0.0000
H9 0.0000 -1.3518 -1.8327   -1.8327 -1.3518 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3594 1.3594 2.3397 2.3397 2.1282 2.1282 3.3681 3.3681
C2 1.3594 2.1558 1.4640 2.2554 1.0809 3.1863 2.2733 3.3160
C3 1.3594 2.1558 2.2554 1.4640 3.1863 1.0809 3.3160 2.2733
C4 2.3397 1.4640 2.2554 1.3655 2.2852 3.3034 1.0794 2.2038
C5 2.3397 2.2554 1.4640 1.3655 3.3034 2.2852 2.2038 1.0794
H6 2.1282 1.0809 3.1863 2.2852 3.3034 4.1675 2.7515 4.3403
H7 2.1282 3.1863 1.0809 3.3034 2.2852 4.1675 4.3403 2.7515
H8 3.3681 2.2733 3.3160 1.0794 2.2038 2.7515 4.3403 2.7037
H9 3.3681 3.3160 2.2733 2.2038 1.0794 4.3403 2.7515 2.7037
Maximum atom distance is 4.3403Å 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 111.880 N1 C3 C5 111.880
C2 N1 C3 104.921 C2 C4 C5 105.659
C3 C5 C4 105.659
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.988 N1 C3 H7 120.988
C2 C4 H8 126.034 C3 C5 H9 126.034
C4 C2 H6 127.132 C4 C5 H9 128.307
C5 C3 H7 127.132 C5 C4 H8 128.307

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