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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

BLYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1823   0.0000 1.1823 0.0000
C2 0.0000 1.1844 0.4048   1.1844 0.4048 0.0000
C3 0.0000 -1.1844 0.4048   -1.1844 0.4048 0.0000
C4 0.0000 0.7223 -0.9344   0.7223 -0.9344 0.0000
C5 0.0000 -0.7223 -0.9344   -0.7223 -0.9344 0.0000
H6 0.0000 2.1891 0.8550   2.1891 0.8550 0.0000
H7 0.0000 -2.1891 0.8550   -2.1891 0.8550 0.0000
H8 0.0000 1.3855 -1.8153   1.3855 -1.8153 0.0000
H9 0.0000 -1.3855 -1.8153   -1.3855 -1.8153 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.4168 1.4168 2.2365 2.2365 2.2135 2.2135 3.3023 3.3023
C2 1.4168 2.3688 1.4166 2.3300 1.1010 3.4035 2.2291 3.3960
C3 1.4168 2.3688 2.3300 1.4166 3.4035 1.1010 3.3960 2.2291
C4 2.2365 1.4166 2.3300 1.4447 2.3137 3.4174 1.1026 2.2845
C5 2.2365 2.3300 1.4166 1.4447 3.4174 2.3137 2.2845 1.1026
H6 2.2135 1.1010 3.4035 2.3137 3.4174 4.3783 2.7886 4.4618
H7 2.2135 3.4035 1.1010 3.4174 2.3137 4.3783 4.4618 2.7886
H8 3.3023 2.2291 3.3960 1.1026 2.2845 2.7886 4.4618 2.7709
H9 3.3023 3.3960 2.2291 2.2845 1.1026 4.4618 2.7886 2.7709
Maximum atom distance is 4.4618Å 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 104.245 N1 C3 C5 104.245
C2 N1 C3 113.433 C2 C4 C5 109.038
C3 C5 C4 109.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 122.580 N1 C3 H7 122.580
C2 C4 H8 123.991 C3 C5 H9 123.991
C4 C2 H6 133.174 C4 C5 H9 126.971
C5 C3 H7 133.174 C5 C4 H8 126.971

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