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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

HSEh1PBE/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 1.2473   1.2473 0.0000 0.0000
C2 0.0000 1.0582 0.4232   0.4232 1.0582 0.0000
C3 0.0000 -1.0582 0.4232   0.4232 -1.0582 0.0000
C4 0.0000 0.6796 -0.9823   -0.9823 0.6796 0.0000
C5 0.0000 -0.6796 -0.9823   -0.9823 -0.6796 0.0000
H6 0.0000 2.0700 0.8176   0.8176 2.0700 0.0000
H7 0.0000 -2.0700 0.8176   0.8176 -2.0700 0.0000
H8 0.0000 1.3546 -1.8283   -1.8283 1.3546 0.0000
H9 0.0000 -1.3546 -1.8283   -1.8283 -1.3546 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3413 1.3413 2.3309 2.3309 2.1142 2.1142 3.3608 3.3608
C2 1.3413 2.1165 1.4556 2.2351 1.0859 3.1530 2.2710 3.3002
C3 1.3413 2.1165 2.2351 1.4556 3.1530 1.0859 3.3002 2.2710
C4 2.3309 1.4556 2.2351 1.3593 2.2744 3.2864 1.0823 2.2031
C5 2.3309 2.2351 1.4556 1.3593 3.2864 2.2744 2.2031 1.0823
H6 2.1142 1.0859 3.1530 2.2744 3.2864 4.1401 2.7409 4.3277
H7 2.1142 3.1530 1.0859 3.2864 2.2744 4.1401 4.3277 2.7409
H8 3.3608 2.2710 3.3002 1.0823 2.2031 2.7409 4.3277 2.7092
H9 3.3608 3.3002 2.2710 2.2031 1.0823 4.3277 2.7409 2.7092
Maximum atom distance is 4.3277Å 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 112.835 N1 C3 C5 112.835
C2 N1 C3 104.179 C2 C4 C5 105.076
C3 C5 C4 105.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.795 N1 C3 H7 120.795
C2 C4 H8 126.340 C3 C5 H9 126.340
C4 C2 H6 126.371 C4 C5 H9 128.585
C5 C3 H7 126.371 C5 C4 H8 128.585

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