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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C4H5N (Pyrrole)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.30456 0.30025 0.15117
Rotational Constants from 1966Herzberg
Calculated rotational constants for C4H5N (Pyrrole).

Point Group C2v

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCN 1.370 1 3 1969Nyg/Nie:491
rCC 1.382 3 5 1969Nyg/Nie:491
rCC 1.417 5 6 1969Nyg/Nie:491
rNH 0.996 1 2 1969Nyg/Nie:491
rCH 1.076 3 7 1969Nyg/Nie:491
aCNC 109.8 3 1 4 1969Nyg/Nie:491
aCCN 107.7 1 3 5 1969Nyg/Nie:491
aCCC 104.7 3 5 6 1969Nyg/Nie:491
aHCN 121.5 1 3 7 1969Nyg/Nie:491
aHCC 127.1 6 5 9 1969Nyg/Nie:491
aHNC 125.1 2 1 3 1969Nyg/Nie:491 by symmetry
aHCC 130.8 5 3 7 1969Nyg/Nie:491 by symmetry
aHCC 128.2 3 5 9 1969Nyg/Nie:491 by symmetry
picture of Pyrrole

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-N 2
C=C 2
C-C 1
H-N 1
H-C 4

Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 1.1218
H2 0.0000 0.0000 2.1178
C3 0.0000 1.1209 0.3341
C4 0.0000 -1.1209 0.3341
C5 0.0000 0.7076 -0.9847
C6 0.0000 -0.7076 -0.9847
H7 0.0000 2.1084 0.7614
H8 0.0000 -2.1084 0.7614
H9 0.0000 1.3566 -1.8429
H10 0.0000 -1.3566 -1.8429

Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N10.99601.37001.37002.22222.22222.13902.13903.26043.2604
H20.99602.10672.10673.18223.18222.50702.50704.18664.1866
C31.37002.10672.24171.38202.25441.07603.25742.18973.2981
C41.37002.10672.24172.25441.38203.25741.07603.29812.1897
C52.22223.18221.38202.25441.41522.23853.31341.07602.2355
C62.22223.18222.25441.38201.41523.31342.23852.23551.0760
H72.13902.50701.07603.25742.23853.31344.21672.71064.3346
H82.13902.50703.25741.07603.31342.23854.21674.33462.7106
H93.26044.18662.18973.29811.07602.23552.71064.33462.7133
H103.26044.18663.29812.18972.23551.07604.33462.71062.7133

Calculated geometries for C4H5N (Pyrrole).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1969Nyg/Nie:491 Nygaard, Nielsen, Kirchheiner, Maltesen, Rastrup-Andersen, Sorensen, Microwave Spectra of Isotopic Pyrroles. Molecular Structure, Dipole Moment, and 14N Quadrupole Coupling Constants of Pyrrole, J. Mol. Sturct., Vole 3, pgs. 491-506 10.1016/0022-2860(69)80031-1

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