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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

PBEPBEultrafine/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 1.2612   1.2612 0.0000 0.0000
C2 0.0000 1.0659 0.4244   0.4244 1.0659 0.0000
C3 0.0000 -1.0659 0.4244   0.4244 -1.0659 0.0000
C4 0.0000 0.6859 -0.9900   -0.9900 0.6859 0.0000
C5 0.0000 -0.6859 -0.9900   -0.9900 -0.6859 0.0000
H6 0.0000 2.0861 0.8222   0.8222 2.0861 0.0000
H7 0.0000 -2.0861 0.8222   0.8222 -2.0861 0.0000
H8 0.0000 1.3653 -1.8430   -1.8430 1.3653 0.0000
H9 0.0000 -1.3653 -1.8430   -1.8430 -1.3653 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3551 1.3551 2.3534 2.3534 2.1317 2.1317 3.3912 3.3912
C2 1.3551 2.1318 1.4645 2.2515 1.0950 3.1769 2.2871 3.3244
C3 1.3551 2.1318 2.2515 1.4645 3.1769 1.0950 3.3244 2.2871
C4 2.3534 1.4645 2.2515 1.3718 2.2901 3.3118 1.0905 2.2215
C5 2.3534 2.2515 1.4645 1.3718 3.3118 2.2901 2.2215 1.0905
H6 2.1317 1.0950 3.1769 2.2901 3.3118 4.1721 2.7610 4.3606
H7 2.1317 3.1769 1.0950 3.3118 2.2901 4.1721 4.3606 2.7610
H8 3.3912 2.2871 3.3244 1.0905 2.2215 2.7610 4.3606 2.7305
H9 3.3912 3.3244 2.2871 2.2215 1.0905 4.3606 2.7610 2.7305
Maximum atom distance is 4.3606Å 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 113.098 N1 C3 C5 113.098
C2 N1 C3 103.730 C2 C4 C5 105.037
C3 C5 C4 105.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.562 N1 C3 H7 120.562
C2 C4 H8 126.431 C3 C5 H9 126.431
C4 C2 H6 126.340 C4 C5 H9 128.532
C5 C3 H7 126.340 C5 C4 H8 128.532

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