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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/aug-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 1.2443   1.2443 0.0000 0.0000
C2 0.0000 1.0629 0.4248   0.4248 1.0629 0.0000
C3 0.0000 -1.0629 0.4248   0.4248 -1.0629 0.0000
C4 0.0000 0.6785 -0.9828   -0.9828 0.6785 0.0000
C5 0.0000 -0.6785 -0.9828   -0.9828 -0.6785 0.0000
H6 0.0000 2.0684 0.8190   0.8190 2.0684 0.0000
H7 0.0000 -2.0684 0.8190   0.8190 -2.0684 0.0000
H8 0.0000 1.3492 -1.8258   -1.8258 1.3492 0.0000
H9 0.0000 -1.3492 -1.8258   -1.8258 -1.3492 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3421 1.3421 2.3282 2.3282 2.1117 2.1117 3.3535 3.3535
C2 1.3421 2.1258 1.4592 2.2392 1.0800 3.1561 2.2688 3.2990
C3 1.3421 2.1258 2.2392 1.4592 3.1561 1.0800 3.2990 2.2688
C4 2.3282 1.4592 2.2392 1.3570 2.2756 3.2852 1.0772 2.1960
C5 2.3282 2.2392 1.4592 1.3570 3.2852 2.2756 2.1960 1.0772
H6 2.1117 1.0800 3.1561 2.2756 3.2852 4.1369 2.7408 4.3215
H7 2.1117 3.1561 1.0800 3.2852 2.2756 4.1369 4.3215 2.7408
H8 3.3535 2.2688 3.2990 1.0772 2.1960 2.7408 4.3215 2.6984
H9 3.3535 3.2990 2.2688 2.1960 1.0772 4.3215 2.7408 2.6984
Maximum atom distance is 4.3215Å 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 112.356 N1 C3 C5 112.356
C2 N1 C3 104.740 C2 C4 C5 105.274
C3 C5 C4 105.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.964 N1 C3 H7 120.964
C2 C4 H8 126.219 C3 C5 H9 126.219
C4 C2 H6 126.680 C4 C5 H9 128.507
C5 C3 H7 126.680 C5 C4 H8 128.507

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