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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

B2PLYP=FULLultrafine/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 1.1233   1.1233 0.0000 0.0000
H2 0.0000 0.0000 2.1329   2.1329 0.0000 0.0000
C3 0.0000 1.1267 0.3346   0.3346 1.1267 0.0000
C4 0.0000 -1.1267 0.3346   0.3346 -1.1267 0.0000
C5 0.0000 0.7138 -0.9872   -0.9872 0.7138 0.0000
C6 0.0000 -0.7138 -0.9872   -0.9872 -0.7138 0.0000
H7 0.0000 2.1199 0.7732   0.7732 2.1199 0.0000
H8 0.0000 -2.1199 0.7732   0.7732 -2.1199 0.0000
H9 0.0000 1.3674 -1.8554   -1.8554 1.3674 0.0000
H10 0.0000 -1.3674 -1.8554   -1.8554 -1.3674 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0097 1.3753 1.3753 2.2279 2.2279 2.1487 2.1487 3.2776 3.2776
H2 1.0097 2.1221 2.1221 3.2008 3.2008 2.5185 2.5185 4.2162 4.2162
C3 1.3753 2.1221 2.2534 1.3848 2.2659 1.0858 3.2761 2.2032 3.3191
C4 1.3753 2.1221 2.2534 2.2659 1.3848 3.2761 1.0858 3.3191 2.2032
C5 2.2279 3.2008 1.3848 2.2659 1.4275 2.2531 3.3360 1.0867 2.2550
C6 2.2279 3.2008 2.2659 1.3848 1.4275 3.3360 2.2531 2.2550 1.0867
H7 2.1487 2.5185 1.0858 3.2761 2.2531 3.3360 4.2399 2.7342 4.3670
H8 2.1487 2.5185 3.2761 1.0858 3.3360 2.2531 4.2399 4.3670 2.7342
H9 3.2776 4.2162 2.2032 3.3191 1.0867 2.2550 2.7342 4.3670 2.7348
H10 3.2776 4.2162 3.3191 2.2032 2.2550 1.0867 4.3670 2.7342 2.7348
Maximum atom distance is 4.3670Å 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 107.645 N1 C4 C6 107.645
C3 N1 C4 110.014 C3 C5 C6 107.348
C4 C6 C5 107.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.181 N1 C4 H8 121.181
H2 N1 C3 124.993 H2 N1 C4 124.993
C3 C5 H9 125.677 C4 C6 H10 125.677
C5 C3 H7 131.174 C5 C6 H10 126.975
C6 C4 H8 131.174 C6 C5 H9 126.975

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