WebMO Job Summary
324254: 4-methylpent-1-en-3-one, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
6
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-309.854748721 Hartree
Dipole Moment
2.6819 Debye
Server
batch (332008)
CPU time
39.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.6881302
0.15637919083
b
1.7230701
0.05747543189
c
1.4219237
0.04743026924
Partial Charges
Atom
Symbol
Charge
1
C
-0.172764
2
C
-0.446226
3
H
0.147332
4
H
0.163975
5
H
0.157009
6
C
-0.427417
7
H
0.151672
8
H
0.133158
9
H
0.166500
10
C
0.424387
11
C
-0.130663
12
C
-0.294613
13
H
0.150715
14
H
0.182686
15
H
0.135458
16
O
-0.482134
17
H
0.140923
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
43.9245
29.1650
2
C*
19.3719
25.9962
3
H*
1.2261
8.2477
4
H*
0.6968
6.9279
5
H*
1.0645
7.8835
6
C*
20.2539
22.7172
7
H*
1.1204
8.9995
8
H*
0.5234
7.5648
9
H*
1.5774
6.9688
10
C*
209.6922
180.2034
11
C*
125.0380
126.7584
12
C*
120.8799
163.4396
13
H*
5.4843
3.9478
14
H*
6.6928
5.5759
15
H*
6.4946
6.9744
16
O
-295.5307
1029.5542
17
H*
2.3849
5.6045
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT