WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry	C4H9F
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-257.67885462 Hartree
Dipole Moment	2.0459 Debye
Server	batch (332050)
CPU time	20.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.7444841	0.25832818316
b	3.3280117	0.11101052115
c	2.5661114	0.08559626273

Atom	Symbol	Charge
1	C	-0.120837
2	C	0.043213
3	F	-0.343265
4	H	0.141114
5	H	0.138537
6	C	-0.451716
7	H	0.155901
8	H	0.144965
9	H	0.144655
10	C	-0.439430
11	H	0.140960
12	H	0.165492
13	H	0.137128
14	H	0.143283

Atom	Symbol	Isotropic	Anisotropy
1	C*	32.8345	10.7019
2	C*	95.4854	87.5144
3	F	378.8941	77.1161
4	H*	4.5352	3.5082
5	H*	3.9930	3.4911
6	C*	18.1198	28.9507
7	H*	0.9720	8.3523
8	H*	0.2845	7.0692
9	H*	0.6624	9.5005
10	C*	21.2420	27.9288
11	H*	0.8260	8.4053
12	H*	1.7647	8.2650
13	H*	0.3974	7.1168
14	H*	1.9581	6.9266
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

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