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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1281   1.1281 0.0000 0.0000
H2 0.0000 0.0000 2.1381   2.1381 0.0000 0.0000
C3 0.0000 1.1438 0.3214   0.3214 1.1438 0.0000
C4 0.0000 -1.1438 0.3214   0.3214 -1.1438 0.0000
C5 0.0000 0.7226 -1.0117   -1.0117 0.7226 0.0000
C6 0.0000 -0.7226 -1.0117   -1.0117 -0.7226 0.0000
H7 0.0000 2.1360 0.7517   0.7517 2.1360 0.0000
H8 0.0000 -2.1360 0.7517   0.7517 -2.1360 0.0000
H9 0.0000 1.3693 -1.8798   -1.8798 1.3693 0.0000
H10 0.0000 -1.3693 -1.8798   -1.8798 -1.3693 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0100 1.3996 1.3996 2.2585 2.2585 2.1689 2.1689 3.3050 3.3050
H2 1.0100 2.1468 2.1468 3.2316 3.2316 2.5465 2.5465 4.2449 4.2449
C3 1.3996 2.1468 2.2875 1.3980 2.2936 1.0815 3.3078 2.2128 3.3408
C4 1.3996 2.1468 2.2875 2.2936 1.3980 3.3078 1.0815 3.3408 2.2128
C5 2.2585 3.2316 1.3980 2.2936 1.4453 2.2599 3.3587 1.0825 2.2650
C6 2.2585 3.2316 2.2936 1.3980 1.4453 3.3587 2.2599 2.2650 1.0825
H7 2.1689 2.5465 1.0815 3.3078 2.2599 3.3587 4.2720 2.7409 4.3832
H8 2.1689 2.5465 3.3078 1.0815 3.3587 2.2599 4.2720 4.3832 2.7409
H9 3.3050 4.2449 2.2128 3.3408 1.0825 2.2650 2.7409 4.3832 2.7387
H10 3.3050 4.2449 3.3408 2.2128 2.2650 1.0825 4.3832 2.7409 2.7387
Maximum atom distance is 4.3832Å 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 107.664 N1 C4 C6 107.664
C3 N1 C4 109.609 C3 C5 C6 107.531
C4 C6 C5 107.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.361 N1 C4 H8 121.361
H2 N1 C3 125.195 H2 N1 C4 125.195
C3 C5 H9 125.786 C4 C6 H10 125.786
C5 C3 H7 130.975 C5 C6 H10 126.683
C6 C4 H8 130.975 C6 C5 H9 126.683

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