WebMO Job Summary
385229: C5H6O2 ethyl propiolate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
5
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-344.635739321 Hartree
Dipole Moment
2.1516 Debye
Server
class (386812)
CPU time
235.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.4846988
0.21630626879
b
1.4836930
0.04949067131
c
1.2258886
0.04089124217
Partial Charges
Atom
Symbol
Charge
1
C
0.091724
2
O
-0.392780
3
C
0.193820
4
C
0.583208
5
C
-0.397183
6
H
0.155025
7
O
-0.405802
8
C
-0.478995
9
H
0.128685
10
H
0.127969
11
H
0.127969
12
H
0.133180
13
H
0.133180
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
66.8153
61.1823
2
O
92.6505
178.3952
3
C*
159.2881
79.8840
4
C*
78.6257
280.5558
5
C*
75.6269
193.0194
6
H*
2.2172
12.6549
7
O
-115.1342
602.8124
8
C*
14.9728
21.9291
9
H*
1.1120
9.3160
10
H*
1.3734
7.7577
11
H*
1.3734
7.7577
12
H*
4.1506
5.1797
13
H*
4.1506
5.1797
*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
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