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	-196.53497324 Hartree
Dipole Moment	0.3582 Debye
Server	class (136540)
CPU time	22.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	18.2473394	0.60866572567
b	2.1012563	0.07009036565
c	2.0691696	0.06902006854

Atom	Symbol	Charge
1	C	-0.441973
2	C	-0.248247
3	C	-0.293720
4	C	-0.041287
5	C	-0.341838
6	H	0.136456
7	H	0.133014
8	H	0.121784
9	H	0.138917
10	H	0.135315
11	H	0.140626
12	H	0.132124
13	H	0.144018
14	H	0.142937
15	H	0.141876

Atom	Symbol	Isotropic	Anisotropy
1	C*	16.1150	23.1607
2	C*	26.1087	17.7947
3	C*	38.8521	28.5157
4	C*	132.0602	152.8499
5	C*	109.1631	120.1996
6	H*	4.8780	5.3331
7	H*	5.0280	5.6317
8	H*	5.9788	4.4433
9	H*	2.1498	5.2806
10	H*	1.9831	4.8261
11	H*	1.4140	6.3586
12	H*	1.5242	6.8597
13	H*	1.1362	9.4098
14	H*	0.9546	7.7667
15	H*	0.9145	7.7406
*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

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