return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H4N (pyrrolide radical) 2A2 C2V

1910171554
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-UHFFFAOYSA-N

HF/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2353   1.2353 0.0000 0.0000
C2 0.0000 1.0614 0.4273   0.4273 1.0614 0.0000
C3 0.0000 -1.0614 0.4273   0.4273 -1.0614 0.0000
C4 0.0000 0.6709 -0.9808   -0.9808 0.6709 0.0000
C5 0.0000 -0.6709 -0.9808   -0.9808 -0.6709 0.0000
H6 0.0000 2.0611 0.8173   0.8173 2.0611 0.0000
H7 0.0000 -2.0611 0.8173   0.8173 -2.0611 0.0000
H8 0.0000 1.3381 -1.8196   -1.8196 1.3381 0.0000
H9 0.0000 -1.3381 -1.8196   -1.8196 -1.3381 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9
N1 1.3339 1.3339 2.3154 2.3154 2.1030 2.1030 3.3351 3.3351
C2 1.3339 2.1228 1.4612 2.2324 1.0731 3.1468 2.2639 3.2873
C3 1.3339 2.1228 2.2324 1.4612 3.1468 1.0731 3.2873 2.2639
C4 2.3154 1.4612 2.2324 1.3419 2.2728 3.2707 1.0718 2.1771
C5 2.3154 2.2324 1.4612 1.3419 3.2707 2.2728 2.1771 1.0718
H6 2.1030 1.0731 3.1468 2.2728 3.2707 4.1222 2.7342 4.3021
H7 2.1030 3.1468 1.0731 3.2707 2.2728 4.1222 4.3021 2.7342
H8 3.3351 2.2639 3.2873 1.0718 2.1771 2.7342 4.3021 2.6763
H9 3.3351 3.2873 2.2639 2.1771 1.0718 4.3021 2.7342 2.6763
Maximum atom distance is 4.3021Å 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 111.780 N1 C3 C5 111.780
C2 N1 C3 105.442 C2 C4 C5 105.499
C3 C5 C4 105.499
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 121.408 N1 C3 H7 121.408
C2 C4 H8 126.001 C3 C5 H9 126.001
C4 C2 H6 126.812 C4 C5 H9 128.500
C5 C3 H7 126.812 C5 C4 H8 128.500

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