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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

B2PLYP=FULL/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2479   1.2479 0.0000 0.0000
C2 0.0000 1.0620 0.4242   0.4242 1.0620 0.0000
C3 0.0000 -1.0620 0.4242   0.4242 -1.0620 0.0000
C4 0.0000 0.6814 -0.9838   -0.9838 0.6814 0.0000
C5 0.0000 -0.6814 -0.9838   -0.9838 -0.6814 0.0000
H6 0.0000 2.0701 0.8187   0.8187 2.0701 0.0000
H7 0.0000 -2.0701 0.8187   0.8187 -2.0701 0.0000
H8 0.0000 1.3528 -1.8286   -1.8286 1.3528 0.0000
H9 0.0000 -1.3528 -1.8286   -1.8286 -1.3528 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3440 1.3440 2.3334 2.3334 2.1141 2.1141 3.3608 3.3608
C2 1.3440 2.1240 1.4585 2.2409 1.0826 3.1568 2.2714 3.3024
C3 1.3440 2.1240 2.2409 1.4585 3.1568 1.0826 3.3024 2.2714
C4 2.3334 1.4585 2.2409 1.3628 2.2754 3.2894 1.0790 2.2026
C5 2.3334 2.2409 1.4585 1.3628 3.2894 2.2754 2.2026 1.0790
H6 2.1141 1.0826 3.1568 2.2754 3.2894 4.1402 2.7428 4.3271
H7 2.1141 3.1568 1.0826 3.2894 2.2754 4.1402 4.3271 2.7428
H8 3.3608 2.2714 3.3024 1.0790 2.2026 2.7428 4.3271 2.7055
H9 3.3608 3.3024 2.2714 2.2026 1.0790 4.3271 2.7428 2.7055
Maximum atom distance is 4.3271Å 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 112.675 N1 C3 C5 112.675
C2 N1 C3 104.399 C2 C4 C5 105.125
C3 C5 C4 105.125
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.824 N1 C3 H7 120.824
C2 C4 H8 126.400 C3 C5 H9 126.400
C4 C2 H6 126.501 C4 C5 H9 128.474
C5 C3 H7 126.501 C5 C4 H8 128.474

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