WebMO Job Summary
128410: C4H5N pyrrole, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
5
N
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-210.234831825 Hartree
Dipole Moment
1.8614 Debye
Server
class (129201)
CPU time
48.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.1768466
0.30610665329
b
9.0520478
0.30194381341
c
4.5570100
0.15200549175
Partial Charges
Atom
Symbol
Charge
1
N
-0.198877
2
C
-0.088923
3
C
-0.098410
4
C
-0.098410
5
C
-0.088923
6
H
0.094586
7
H
0.076826
8
H
0.076826
9
H
0.094586
10
H
0.230718
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
N
93.1346
129.0284
2
C*
120.1227
116.3647
3
C*
113.5275
140.1514
4
C*
113.5275
140.1514
5
C*
120.1227
116.3647
6
H*
6.8759
2.2067
7
H*
6.5183
2.0306
8
H*
6.5183
2.0306
9
H*
6.8759
2.2067
10
H*
7.7211
7.2385
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST