WebMO Job Summary

672893: C5H10 UW Bootcamp 2-methyl-2-butene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C5H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -196.604629277 Hartree
Dipole Moment 0.2738 Debye
Server batch (686230)
CPU time 255 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.1055611 0.27037241544
b 3.5484293 0.11836286088
c 2.5858818 0.08625573229

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 18.8241 27.0170
2 C* 144.9633 171.6623
3 C* 27.5593 45.2729
4 H* 1.7218 6.1255
5 H* 1.7372 7.2338
6 H* 1.7372 7.2338
7 C* 124.4263 115.7106
8 C* 13.7879 23.1855
9 H* 1.4063 8.0755
10 H* 1.7377 7.5614
11 H* 1.7377 7.5614
12 H* 5.5711 5.7953
13 H* 2.1279 5.2603
14 H* 1.4257 7.9497
15 H* 1.4257 7.9497
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

Quote

I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON