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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

B1B95/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2455   1.2455 0.0000 0.0000
C2 0.0000 1.0553 0.4219   0.4219 1.0553 0.0000
C3 0.0000 -1.0553 0.4219   0.4219 -1.0553 0.0000
C4 0.0000 0.6786 -0.9804   -0.9804 0.6786 0.0000
C5 0.0000 -0.6786 -0.9804   -0.9804 -0.6786 0.0000
H6 0.0000 2.0653 0.8158   0.8158 2.0653 0.0000
H7 0.0000 -2.0653 0.8158   0.8158 -2.0653 0.0000
H8 0.0000 1.3531 -1.8241   -1.8241 1.3531 0.0000
H9 0.0000 -1.3531 -1.8241   -1.8241 -1.3531 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3386 1.3386 2.3270 2.3270 2.1096 2.1096 3.3546 3.3546
C2 1.3386 2.1105 1.4521 2.2300 1.0842 3.1454 2.2657 3.2932
C3 1.3386 2.1105 2.2300 1.4521 3.1454 1.0842 3.2932 2.2657
C4 2.3270 1.4521 2.2300 1.3572 2.2693 3.2796 1.0802 2.1999
C5 2.3270 2.2300 1.4521 1.3572 3.2796 2.2693 2.1999 1.0802
H6 2.1096 1.0842 3.1454 2.2693 3.2796 4.1307 2.7343 4.3191
H7 2.1096 3.1454 1.0842 3.2796 2.2693 4.1307 4.3191 2.7343
H8 3.3546 2.2657 3.2932 1.0802 2.1999 2.7343 4.3191 2.7062
H9 3.3546 3.2932 2.2657 2.1999 1.0802 4.3191 2.7343 2.7062
Maximum atom distance is 4.3191Å 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 112.933 N1 C3 C5 112.933
C2 N1 C3 104.064 C2 C4 C5 105.035
C3 C5 C4 105.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.729 N1 C3 H7 120.729
C2 C4 H8 126.323 C3 C5 H9 126.323
C4 C2 H6 126.338 C4 C5 H9 128.642
C5 C3 H7 126.338 C5 C4 H8 128.642

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