WebMO Job Summary
592180: 1. C5H10 2-methyl-2-butene, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-195.202382522 Hartree
MP2 Energy
-196.08340714982 Hartree
Dipole Moment
0.2310 Debye
Server
chem344 (2272757)
CPU time
4088.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.0658340
0.26904726202
b
3.5211882
0.11745419560
c
2.5674621
0.08564131723
Partial Charges
Atom
Symbol
Charge
1
C
-0.764094
2
C
0.738999
3
C
-0.531519
4
H
0.111359
5
H
0.116403
6
H
0.116221
7
C
-0.018636
8
C
-0.544847
9
H
0.120501
10
H
0.120629
11
H
0.106418
12
H
0.077613
13
H
0.109267
14
H
0.121093
15
H
0.120591
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
18.3231
26.3878
2
C*
134.8352
154.9062
3
C*
28.4561
45.5562
4
H*
1.7392
7.1734
5
H*
1.7314
8.1548
6
H*
1.7332
8.1491
7
C*
122.1889
109.8904
8
C*
15.4039
22.4706
9
H*
1.4876
10.0534
10
H*
1.4878
10.0511
11
H*
1.9741
5.6503
12
H*
5.4718
5.1581
13
H*
2.2952
6.8458
14
H*
1.3744
9.1742
15
H*
1.3708
9.1396
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE