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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

CCSD(T)=FULL/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2457   1.2457 0.0000 0.0000
C2 0.0000 1.0607 0.4233   0.4233 1.0607 0.0000
C3 0.0000 -1.0607 0.4233   0.4233 -1.0607 0.0000
C4 0.0000 0.6796 -0.9818   -0.9818 0.6796 0.0000
C5 0.0000 -0.6796 -0.9818   -0.9818 -0.6796 0.0000
H6 0.0000 2.0641 0.8125   0.8125 2.0641 0.0000
H7 0.0000 -2.0641 0.8125   0.8125 -2.0641 0.0000
H8 0.0000 1.3472 -1.8217   -1.8217 1.3472 0.0000
H9 0.0000 -1.3472 -1.8217   -1.8217 -1.3472 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3422 1.3422 2.3289 2.3289 2.1091 2.1091 3.3503 3.3503
C2 1.3422 2.1214 1.4558 2.2367 1.0762 3.1490 2.2632 3.2922
C3 1.3422 2.1214 2.2367 1.4558 3.1490 1.0762 3.2922 2.2632
C4 2.3289 1.4558 2.2367 1.3591 2.2664 3.2783 1.0730 2.1940
C5 2.3289 2.2367 1.4558 1.3591 3.2783 2.2664 2.1940 1.0730
H6 2.1091 1.0762 3.1490 2.2664 3.2783 4.1282 2.7301 4.3101
H7 2.1091 3.1490 1.0762 3.2783 2.2664 4.1282 4.3101 2.7301
H8 3.3503 2.2632 3.2922 1.0730 2.1940 2.7301 4.3101 2.6945
H9 3.3503 3.2922 2.2632 2.1940 1.0730 4.3101 2.7301 2.6945
Maximum atom distance is 4.3101Å 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 112.611 N1 C3 C5 112.611
C2 N1 C3 104.421 C2 C4 C5 105.178
C3 C5 C4 105.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 121.007 N1 C3 H7 121.007
C2 C4 H8 126.341 C3 C5 H9 126.341
C4 C2 H6 126.382 C4 C5 H9 128.481
C5 C3 H7 126.382 C5 C4 H8 128.481

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