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Geometry for C4H5N (Pyrrole) 1A1 C2V

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

HSEh1PBE/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 1.1181   1.1181 0.0000 0.0000
H2 0.0000 0.0000 2.1247   2.1247 0.0000 0.0000
C3 0.0000 1.1220 0.3336   0.3336 1.1220 0.0000
C4 0.0000 -1.1220 0.3336   0.3336 -1.1220 0.0000
C5 0.0000 0.7114 -0.9828   -0.9828 0.7114 0.0000
C6 0.0000 -0.7114 -0.9828   -0.9828 -0.7114 0.0000
H7 0.0000 2.1149 0.7697   0.7697 2.1149 0.0000
H8 0.0000 -2.1149 0.7697   0.7697 -2.1149 0.0000
H9 0.0000 1.3646 -1.8499   -1.8499 1.3646 0.0000
H10 0.0000 -1.3646 -1.8499   -1.8499 -1.3646 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0066 1.3690 1.3690 2.2181 2.2181 2.1433 2.1433 3.2667 3.2667
H2 1.0066 2.1135 2.1135 3.1879 3.1879 2.5117 2.5117 4.2023 4.2023
C3 1.3690 2.1135 2.2440 1.3790 2.2571 1.0844 3.2661 2.1970 3.3092
C4 1.3690 2.1135 2.2440 2.2571 1.3790 3.2661 1.0844 3.3092 2.1970
C5 2.2181 3.1879 1.3790 2.2571 1.4228 2.2452 3.3256 1.0856 2.2498
C6 2.2181 3.1879 2.2571 1.3790 1.4228 3.3256 2.2452 2.2498 1.0856
H7 2.1433 2.5117 1.0844 3.2661 2.2452 3.3256 4.2297 2.7250 4.3554
H8 2.1433 2.5117 3.2661 1.0844 3.3256 2.2452 4.2297 4.3554 2.7250
H9 3.2667 4.2023 2.1970 3.3092 1.0856 2.2498 2.7250 4.3554 2.7292
H10 3.2667 4.2023 3.3092 2.1970 2.2498 1.0856 4.3554 2.7250 2.7292
Maximum atom distance is 4.3554Å 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 107.637 N1 C4 C6 107.637
C3 N1 C4 110.082 C3 C5 C6 107.322
C4 C6 C5 107.322
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.327 N1 C4 H8 121.327
H2 N1 C3 124.959 H2 N1 C4 124.959
C3 C5 H9 125.686 C4 C6 H10 125.686
C5 C3 H7 131.036 C5 C6 H10 126.991
C6 C4 H8 131.036 C6 C5 H9 126.991

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