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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

HF/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1268   1.1268 0.0000 0.0000
H2 0.0000 0.0000 2.1184   2.1184 0.0000 0.0000
C3 0.0000 1.1249 0.3289   0.3289 1.1249 0.0000
C4 0.0000 -1.1249 0.3289   0.3289 -1.1249 0.0000
C5 0.0000 0.7178 -0.9807   -0.9807 0.7178 0.0000
C6 0.0000 -0.7178 -0.9807   -0.9807 -0.7178 0.0000
H7 0.0000 2.1068 0.7450   0.7450 2.1068 0.0000
H8 0.0000 -2.1068 0.7450   0.7450 -2.1068 0.0000
H9 0.0000 1.3551 -1.8369   -1.8369 1.3551 0.0000
H10 0.0000 -1.3551 -1.8369   -1.8369 -1.3551 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9916 1.3792 1.3792 2.2264 2.2264 2.1411 2.1411 3.2588 3.2588
H2 0.9916 2.1137 2.1137 3.1812 3.1812 2.5150 2.5150 4.1810 4.1810
C3 1.3792 2.1137 2.2499 1.3715 2.2608 1.0664 3.2584 2.1780 3.2926
C4 1.3792 2.1137 2.2499 2.2608 1.3715 3.2584 1.0664 3.2926 2.1780
C5 2.2264 3.1812 1.3715 2.2608 1.4357 2.2153 3.3101 1.0672 2.2427
C6 2.2264 3.1812 2.2608 1.3715 1.4357 3.3101 2.2153 2.2427 1.0672
H7 2.1411 2.5150 1.0664 3.2584 2.2153 3.3101 4.2136 2.6891 4.3186
H8 2.1411 2.5150 3.2584 1.0664 3.3101 2.2153 4.2136 4.3186 2.6891
H9 3.2588 4.1810 2.1780 3.2926 1.0672 2.2427 2.6891 4.3186 2.7101
H10 3.2588 4.1810 3.2926 2.1780 2.2427 1.0672 4.3186 2.6891 2.7101
Maximum atom distance is 4.3186Å 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 109.306 C3 C5 C6 107.268
C4 C6 C5 107.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.688 N1 C4 H8 121.688
H2 N1 C3 125.347 H2 N1 C4 125.347
C3 C5 H9 126.073 C4 C6 H10 126.073
C5 C3 H7 130.233 C5 C6 H10 126.659
C6 C4 H8 130.233 C6 C5 H9 126.659

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