WebMO Job Summary
128411: C4H4O furan C2v, 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
4
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-230.093737444 Hartree
Dipole Moment
0.7134 Debye
Server
class (129202)
CPU time
44.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.4824521
0.31630055550
b
9.3165860
0.31076785794
c
4.6993937
0.15675490075
Partial Charges
Atom
Symbol
Charge
1
C
0.047978
2
C
-0.092401
3
C
-0.092401
4
C
0.047978
5
O
-0.310725
6
H
0.110234
7
H
0.089552
8
H
0.089552
9
H
0.110234
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
148.4329
108.0387
2
C*
114.1332
136.6903
3
C*
114.1332
136.6903
4
C*
148.4329
108.0387
5
O
23.0431
325.6920
6
H*
7.6375
2.9790
7
H*
6.5901
2.1678
8
H*
6.5901
2.1678
9
H*
7.6375
2.9790
*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
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