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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)/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 1.2498   1.2498 0.0000 0.0000
C2 0.0000 1.0661 0.4247   0.4247 1.0661 0.0000
C3 0.0000 -1.0661 0.4247   0.4247 -1.0661 0.0000
C4 0.0000 0.6824 -0.9854   -0.9854 0.6824 0.0000
C5 0.0000 -0.6824 -0.9854   -0.9854 -0.6824 0.0000
H6 0.0000 2.0734 0.8201   0.8201 2.0734 0.0000
H7 0.0000 -2.0734 0.8201   0.8201 -2.0734 0.0000
H8 0.0000 1.3538 -1.8304   -1.8304 1.3538 0.0000
H9 0.0000 -1.3538 -1.8304   -1.8304 -1.3538 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3480 1.3480 2.3370 2.3370 2.1174 2.1174 3.3645 3.3645
C2 1.3480 2.1321 1.4613 2.2462 1.0821 3.1642 2.2734 3.3077
C3 1.3480 2.1321 2.2462 1.4613 3.1642 1.0821 3.3077 2.2734
C4 2.3370 1.4613 2.2462 1.3648 2.2791 3.2945 1.0792 2.2045
C5 2.3370 2.2462 1.4613 1.3648 3.2945 2.2791 2.2045 1.0792
H6 2.1174 1.0821 3.1642 2.2791 3.2945 4.1468 2.7464 4.3325
H7 2.1174 3.1642 1.0821 3.2945 2.2791 4.1468 4.3325 2.7464
H8 3.3645 2.2734 3.3077 1.0792 2.2045 2.7464 4.3325 2.7075
H9 3.3645 3.3077 2.2734 2.2045 1.0792 4.3325 2.7464 2.7075
Maximum atom distance is 4.3325Å 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 112.516 N1 C3 C5 112.516
C2 N1 C3 104.527 C2 C4 C5 105.221
C3 C5 C4 105.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.834 N1 C3 H7 120.834
C2 C4 H8 126.313 C3 C5 H9 126.313
C4 C2 H6 126.651 C4 C5 H9 128.466
C5 C3 H7 126.651 C5 C4 H8 128.466

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