WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Method	B3LYP
Stoichiometry	C5H10
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-196.540439861 Hartree
Dipole Moment	0.0422 Debye
Server	class (136537)
CPU time	23.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	17.1769487	0.57296133514
b	2.0739770	0.06918042615
c	2.0178288	0.06730752379

Atom	Symbol	Charge
1	C	-0.485692
2	C	-0.092636
3	C	-0.080932
4	C	-0.294952
5	C	-0.438730
6	H	0.141670
7	H	0.149111
8	H	0.142434
9	H	0.140108
10	H	0.136957
11	H	0.111331
12	H	0.115520
13	H	0.150442
14	H	0.152620
15	H	0.152749

Atom	Symbol	Isotropic	Anisotropy
1	C*	19.4953	28.1541
2	C*	119.6223	124.2675
3	C*	127.0097	121.9724
4	C*	29.4504	20.5842
5	C*	16.2857	21.7730
6	H*	1.0536	9.1884
7	H*	0.8888	7.2959
8	H*	0.9984	7.5524
9	H*	2.1428	7.1019
10	H*	1.9452	5.5036
11	H*	5.5708	5.3167
12	H*	5.5123	5.1577
13	H*	1.4822	5.4893
14	H*	1.6357	7.7689
15	H*	1.6262	7.9955
*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

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.