WebMO Job Summary
592178: 1. C5H10 2-methyl-1-butene, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
10
Symmetry
CS
Basis
6-311+G(2d,p)
RHF Energy
-195.20118602 Hartree
MP2 Energy
-196.08152954994 Hartree
Dipole Moment
0.6231 Debye
Server
chem344 (2272666)
CPU time
4620.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.6106214
0.28721941364
b
3.5552004
0.11858872047
c
2.6388656
0.08802308162
Partial Charges
Atom
Symbol
Charge
1
C
-0.522229
2
C
0.819300
3
C
-0.273445
4
C
-0.464236
5
H
0.117596
6
H
0.122637
7
H
0.122637
8
H
0.111915
9
H
0.111915
10
C
-0.701228
11
H
0.101254
12
H
0.093366
13
H
0.114198
14
H
0.123160
15
H
0.123160
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.0891
44.1492
2
C*
150.4627
180.7198
3
C*
32.0337
29.5153
4
C*
12.3547
14.0488
5
H*
1.1446
10.6664
6
H*
1.0889
8.9689
7
H*
1.0889
8.9689
8
H*
1.9774
7.5305
9
H*
1.9774
7.5305
10
C*
107.9163
115.2825
11
H*
4.7918
6.2038
12
H*
4.9510
5.2407
13
H*
1.9338
7.6703
14
H*
1.7629
7.9663
15
H*
1.7629
7.9663
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890