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 C4H5N (Pyrrole) 1A1 C2V

1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N

HF/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1269   1.1269 0.0000 0.0000
H2 0.0000 0.0000 2.1185   2.1185 0.0000 0.0000
C3 0.0000 1.1251 0.3290   0.3290 1.1251 0.0000
C4 0.0000 -1.1251 0.3290   0.3290 -1.1251 0.0000
C5 0.0000 0.7180 -0.9809   -0.9809 0.7180 0.0000
C6 0.0000 -0.7180 -0.9809   -0.9809 -0.7180 0.0000
H7 0.0000 2.1069 0.7452   0.7452 2.1069 0.0000
H8 0.0000 -2.1069 0.7452   0.7452 -2.1069 0.0000
H9 0.0000 1.3553 -1.8370   -1.8370 1.3553 0.0000
H10 0.0000 -1.3553 -1.8370   -1.8370 -1.3553 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9916 1.3792 1.3792 2.2267 2.2267 2.1411 2.1411 3.2590 3.2590
H2 0.9916 2.1138 2.1138 3.1815 3.1815 2.5149 2.5149 4.1813 4.1813
C3 1.3792 2.1138 2.2501 1.3718 2.2611 1.0664 3.2586 2.1782 3.2930
C4 1.3792 2.1138 2.2501 2.2611 1.3718 3.2586 1.0664 3.2930 2.1782
C5 2.2267 3.1815 1.3718 2.2611 1.4359 2.2156 3.3105 1.0673 2.2430
C6 2.2267 3.1815 2.2611 1.3718 1.4359 3.3105 2.2156 2.2430 1.0673
H7 2.1411 2.5149 1.0664 3.2586 2.2156 3.3105 4.2137 2.6894 4.3191
H8 2.1411 2.5149 3.2586 1.0664 3.3105 2.2156 4.2137 4.3191 2.6894
H9 3.2590 4.1813 2.1782 3.2930 1.0673 2.2430 2.6894 4.3191 2.7106
H10 3.2590 4.1813 3.2930 2.1782 2.2430 1.0673 4.3191 2.6894 2.7106
Maximum atom distance is 4.3191Å between atoms H7 and H10.
picture of Pyrrole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 108.079 N1 C4 C6 108.079
C3 N1 C4 109.315 C3 C5 C6 107.263
C4 C6 C5 107.263
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.685 N1 C4 H8 121.685
H2 N1 C3 125.342 H2 N1 C4 125.342
C3 C5 H9 126.068 C4 C6 H10 126.068
C5 C3 H7 130.236 C5 C6 H10 126.668
C6 C4 H8 130.236 C6 C5 H9 126.668

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