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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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1223   1.1223 0.0000 0.0000
H2 0.0000 0.0000 2.1335   2.1335 0.0000 0.0000
C3 0.0000 1.1266 0.3335   0.3335 1.1266 0.0000
C4 0.0000 -1.1266 0.3335   0.3335 -1.1266 0.0000
C5 0.0000 0.7116 -0.9854   -0.9854 0.7116 0.0000
C6 0.0000 -0.7116 -0.9854   -0.9854 -0.7116 0.0000
H7 0.0000 2.1187 0.7708   0.7708 2.1187 0.0000
H8 0.0000 -2.1187 0.7708   0.7708 -2.1187 0.0000
H9 0.0000 1.3621 -1.8540   -1.8540 1.3621 0.0000
H10 0.0000 -1.3621 -1.8540   -1.8540 -1.3621 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0113 1.3753 1.3753 2.2246 2.2246 2.1477 2.1477 3.2731 3.2731
H2 1.0113 2.1236 2.1236 3.1991 3.1991 2.5191 2.5191 4.2137 4.2137
C3 1.3753 2.1236 2.2533 1.3826 2.2624 1.0842 3.2747 2.2001 3.3134
C4 1.3753 2.1236 2.2533 2.2624 1.3826 3.2747 1.0842 3.3134 2.2001
C5 2.2246 3.1991 1.3826 2.2624 1.4233 2.2503 3.3309 1.0851 2.2483
C6 2.2246 3.1991 2.2624 1.3826 1.4233 3.3309 2.2503 2.2483 1.0851
H7 2.1477 2.5191 1.0842 3.2747 2.2503 3.3309 4.2374 2.7316 4.3595
H8 2.1477 2.5191 3.2747 1.0842 3.3309 2.2503 4.2374 4.3595 2.7316
H9 3.2731 4.2137 2.2001 3.3134 1.0851 2.2483 2.7316 4.3595 2.7242
H10 3.2731 4.2137 3.3134 2.2001 2.2483 1.0851 4.3595 2.7316 2.7242
Maximum atom distance is 4.3595Å 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 107.530 N1 C4 C6 107.530
C3 N1 C4 110.005 C3 C5 C6 107.467
C4 C6 C5 107.467
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.213 N1 C4 H8 121.213
H2 N1 C3 124.998 H2 N1 C4 124.998
C3 C5 H9 125.704 C4 C6 H10 125.704
C5 C3 H7 131.256 C5 C6 H10 126.829
C6 C4 H8 131.256 C6 C5 H9 126.829

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