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

CCSD/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1228   1.1228 0.0000 0.0000
H2 0.0000 0.0000 2.1276   2.1276 0.0000 0.0000
C3 0.0000 1.1253 0.3324   0.3324 1.1253 0.0000
C4 0.0000 -1.1253 0.3324   0.3324 -1.1253 0.0000
C5 0.0000 0.7159 -0.9844   -0.9844 0.7159 0.0000
C6 0.0000 -0.7159 -0.9844   -0.9844 -0.7159 0.0000
H7 0.0000 2.1143 0.7678   0.7678 2.1143 0.0000
H8 0.0000 -2.1143 0.7678   0.7678 -2.1143 0.0000
H9 0.0000 1.3655 -1.8489   -1.8489 1.3655 0.0000
H10 0.0000 -1.3655 -1.8489   -1.8489 -1.3655 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0048 1.3751 1.3751 2.2255 2.2255 2.1439 2.1439 3.2704 3.2704
H2 1.0048 2.1188 2.1188 3.1933 3.1933 2.5138 2.5138 4.2045 4.2045
C3 1.3751 2.1188 2.2505 1.3789 2.2636 1.0806 3.2687 2.1945 3.3109
C4 1.3751 2.1188 2.2505 2.2636 1.3789 3.2687 1.0806 3.3109 2.1945
C5 2.2255 3.1933 1.3789 2.2636 1.4318 2.2418 3.3287 1.0814 2.2538
C6 2.2255 3.1933 2.2636 1.3789 1.4318 3.3287 2.2418 2.2538 1.0814
H7 2.1439 2.5138 1.0806 3.2687 2.2418 3.3287 4.2286 2.7218 4.3539
H8 2.1439 2.5138 3.2687 1.0806 3.3287 2.2418 4.2286 4.3539 2.7218
H9 3.2704 4.2045 2.1945 3.3109 1.0814 2.2538 2.7218 4.3539 2.7310
H10 3.2704 4.2045 3.3109 2.1945 2.2538 1.0814 4.3539 2.7218 2.7310
Maximum atom distance is 4.3539Å 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 107.814 N1 C4 C6 107.814
C3 N1 C4 109.830 C3 C5 C6 107.271
C4 C6 C5 107.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.151 N1 C4 H8 121.151
H2 N1 C3 125.085 H2 N1 C4 125.085
C3 C5 H9 125.806 C4 C6 H10 125.806
C5 C3 H7 131.035 C5 C6 H10 126.923
C6 C4 H8 131.035 C6 C5 H9 126.923

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