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	-196.538116574 Hartree
Dipole Moment	0.1944 Debye
Server	class (136541)
CPU time	21.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.1631600	0.37236293650
b	2.5420397	0.08479331725
c	2.3269955	0.07762021485

Atom	Symbol	Charge
1	C	-0.487442
2	C	-0.099287
3	C	-0.088480
4	C	-0.295539
5	C	-0.438811
6	H	0.141469
7	H	0.143040
8	H	0.149650
9	H	0.138678
10	H	0.141952
11	H	0.114604
12	H	0.118751
13	H	0.153830
14	H	0.154550
15	H	0.153036

Atom	Symbol	Isotropic	Anisotropy
1	C*	14.2075	16.3543
2	C*	118.5172	134.9026
3	C*	125.7670	132.5539
4	C*	22.9533	13.3468
5	C*	16.0878	21.8254
6	H*	1.0966	9.1450
7	H*	1.0005	7.9158
8	H*	0.8613	7.4853
9	H*	2.3601	6.2202
10	H*	1.8527	8.2183
11	H*	5.5609	4.2494
12	H*	5.4705	4.0015
13	H*	1.4252	8.3490
14	H*	1.4052	8.7044
15	H*	1.8608	4.7164
*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

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER