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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

MP2/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2495   1.2495 0.0000 0.0000
C2 0.0000 1.0621 0.4238   0.4238 1.0621 0.0000
C3 0.0000 -1.0621 0.4238   0.4238 -1.0621 0.0000
C4 0.0000 0.6947 -0.9839   -0.9839 0.6947 0.0000
C5 0.0000 -0.6947 -0.9839   -0.9839 -0.6947 0.0000
H6 0.0000 2.0786 0.8233   0.8233 2.0786 0.0000
H7 0.0000 -2.0786 0.8233   0.8233 -2.0786 0.0000
H8 0.0000 1.3736 -1.8361   -1.8361 1.3736 0.0000
H9 0.0000 -1.3736 -1.8361   -1.8361 -1.3736 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3453 1.3453 2.3390 2.3390 2.1218 2.1218 3.3775 3.3775
C2 1.3453 2.1241 1.4548 2.2512 1.0922 3.1659 2.2812 3.3225
C3 1.3453 2.1241 2.2512 1.4548 3.1659 1.0922 3.3225 2.2812
C4 2.3390 1.4548 2.2512 1.3895 2.2762 3.3102 1.0895 2.2370
C5 2.3390 2.2512 1.4548 1.3895 3.3102 2.2762 2.2370 1.0895
H6 2.1218 1.0922 3.1659 2.2762 3.3102 4.1571 2.7512 4.3577
H7 2.1218 3.1659 1.0922 3.3102 2.2762 4.1571 4.3577 2.7512
H8 3.3775 2.2812 3.3225 1.0895 2.2370 2.7512 4.3577 2.7472
H9 3.3775 3.3225 2.2812 2.2370 1.0895 4.3577 2.7512 2.7472
Maximum atom distance is 4.3577Å 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 113.241 N1 C3 C5 113.241
C2 N1 C3 104.269 C2 C4 C5 104.625
C3 C5 C4 104.625
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 120.676 N1 C3 H7 120.676
C2 C4 H8 126.833 C3 C5 H9 126.833
C4 C2 H6 126.083 C4 C5 H9 128.542
C5 C3 H7 126.083 C5 C4 H8 128.542

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