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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

MP3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2441   1.2441 0.0000 0.0000
C2 0.0000 1.0596 0.4240   0.4240 1.0596 0.0000
C3 0.0000 -1.0596 0.4240   0.4240 -1.0596 0.0000
C4 0.0000 0.6834 -0.9824   -0.9824 0.6834 0.0000
C5 0.0000 -0.6834 -0.9824   -0.9824 -0.6834 0.0000
H6 0.0000 2.0642 0.8174   0.8174 2.0642 0.0000
H7 0.0000 -2.0642 0.8174   0.8174 -2.0642 0.0000
H8 0.0000 1.3571 -1.8220   -1.8220 1.3571 0.0000
H9 0.0000 -1.3571 -1.8220   -1.8220 -1.3571 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3399 1.3399 2.3290 2.3290 2.1078 2.1078 3.3530 3.3530
C2 1.3399 2.1192 1.4559 2.2396 1.0788 3.1484 2.2657 3.2992
C3 1.3399 2.1192 2.2396 1.4559 3.1484 1.0788 3.2992 2.2657
C4 2.3290 1.4559 2.2396 1.3668 2.2684 3.2845 1.0765 2.2064
C5 2.3290 2.2396 1.4559 1.3668 3.2845 2.2684 2.2064 1.0765
H6 2.1078 1.0788 3.1484 2.2684 3.2845 4.1283 2.7325 4.3210
H7 2.1078 3.1484 1.0788 3.2845 2.2684 4.1283 4.3210 2.7325
H8 3.3530 2.2657 3.2992 1.0765 2.2064 2.7325 4.3210 2.7141
H9 3.3530 3.2992 2.2657 2.2064 1.0765 4.3210 2.7325 2.7141
Maximum atom distance is 4.3210Å 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 112.763 N1 C3 C5 112.763
C2 N1 C3 104.523 C2 C4 C5 104.976
C3 C5 C4 104.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.878 N1 C3 H7 120.878
C2 C4 H8 126.282 C3 C5 H9 126.282
C4 C2 H6 126.360 C4 C5 H9 128.742
C5 C3 H7 126.360 C5 C4 H8 128.742

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